notebooks/_old_cv_split_final.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "ba2c5db1",
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/tmp/ipykernel_27103/3549581206.py:1: DeprecationWarning: \n",
      "Pyarrow will become a required dependency of pandas in the next major release of pandas (pandas 3.0),\n",
      "(to allow more performant data types, such as the Arrow string type, and better interoperability with other libraries)\n",
      "but was not found to be installed on your system.\n",
      "If this would cause problems for you,\n",
      "please provide us feedback at https://github.com/pandas-dev/pandas/issues/54466\n",
      "        \n",
      "  import pandas as pd\n",
      "No normalization for SPS. Feature removed!\n",
      "No normalization for AvgIpc. Feature removed!\n",
      "Skipped loading some Tensorflow models, missing a dependency. No module named 'tensorflow'\n",
      "\u001b[34m\u001b[1mwandb\u001b[0m: \u001b[33mWARNING\u001b[0m W&B installed but not logged in.  Run `wandb login` or set the WANDB_API_KEY env variable.\n",
      "Skipped loading modules with pytorch-geometric dependency, missing a dependency. No module named 'torch_geometric'\n",
      "Skipped loading modules with pytorch-geometric dependency, missing a dependency. cannot import name 'DMPNN' from 'deepchem.models.torch_models' (/opt/conda/lib/python3.10/site-packages/deepchem/models/torch_models/__init__.py)\n",
      "Skipped loading some Jax models, missing a dependency. No module named 'jax'\n",
      "Skipped loading some PyTorch models, missing a dependency. No module named 'tensorflow'\n"
     ]
    }
   ],
   "source": [
    "import pandas as pd\n",
    "import numpy as np\n",
    "import os\n",
    "import sys\n",
    "import polars as pl\n",
    "import json\n",
    "from joblib import Parallel, delayed\n",
    "import deepchem\n",
    "from tqdm import tqdm\n",
    "import warnings\n",
    "warnings.filterwarnings(\"ignore\")\n",
    "\n",
    "# Configure Polars \n",
    "cfg = pl.Config()\n",
    "cfg.set_tbl_rows(20)\n",
    "cfg.set_tbl_cols(50)\n",
    "from sklearn.model_selection import StratifiedGroupKFold, GroupKFold, KFold, GroupShuffleSplit, ShuffleSplit, StratifiedKFold\n",
    "import gc\n",
    "import random"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "4049c732",
   "metadata": {},
   "outputs": [],
   "source": [
    "PERCENTILES = [0.01, 0.025, 0.05, 0.1, 0.25, 0.5, 0.75, 0.9, 0.95, 0.975, 0.99]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "52ff8584",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "train_bbs --> 1145\n",
      "train_bb1s --> 271\n",
      "train_bb2s --> 693\n",
      "train_bb3s --> 872\n",
      "test_bb1s --> 341\n",
      "test_bb2s --> 1140\n",
      "test_bb3s --> 1389\n",
      "test_bbs --> 2110\n",
      "all_bbs --> 2110\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "[None, None, None, None, None, None, None, None, None]"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "with open('/home/dangnh36/datasets/competitions/leash_belka/processed/meta/building_blocks.json', 'r') as f:\n",
    "    bbs_meta = json.load(f)\n",
    "\n",
    "[print(k, '-->', len(v)) for k, v in bbs_meta.items()]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "c1d2a5c5",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "5971685\n"
     ]
    }
   ],
   "source": [
    "with open('/home/dangnh36/datasets/competitions/leash_belka/processed/meta/scaffolds.json', 'r') as f:\n",
    "    scaffolds = json.load(f)\n",
    "print(len(scaffolds))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "90d349ee",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "8601.91998577118\n"
     ]
    },
    {
     "data": {
      "text/html": [
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       "}\n",
       "</style>\n",
       "<small>shape: (98_415_610, 8)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th></tr><tr><td>str</td><td>u16</td><td>u16</td><td>u16</td><td>u8</td><td>u8</td><td>u8</td><td>i64</td></tr></thead><tbody><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>765</td><td>0</td><td>0</td><td>0</td><td>4283326</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>205</td><td>0</td><td>0</td><td>0</td><td>4486646</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>1653</td><td>0</td><td>0</td><td>0</td><td>1015728</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>146</td><td>0</td><td>0</td><td>0</td><td>5301385</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>439</td><td>0</td><td>0</td><td>0</td><td>5301385</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>196</td><td>0</td><td>0</td><td>0</td><td>5301385</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>253</td><td>0</td><td>0</td><td>0</td><td>5301385</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>1219</td><td>0</td><td>0</td><td>0</td><td>5301385</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>604</td><td>0</td><td>0</td><td>0</td><td>543172</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>121</td><td>0</td><td>0</td><td>0</td><td>2571428</td></tr><tr><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>536</td><td>0</td><td>0</td><td>0</td><td>4068980</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>1367</td><td>0</td><td>0</td><td>0</td><td>2088996</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>329</td><td>0</td><td>0</td><td>0</td><td>3192765</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>757</td><td>0</td><td>0</td><td>0</td><td>4085046</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>335</td><td>0</td><td>0</td><td>0</td><td>4087757</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>1792</td><td>0</td><td>0</td><td>0</td><td>4674025</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>1178</td><td>0</td><td>0</td><td>0</td><td>5240137</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>1699</td><td>0</td><td>0</td><td>0</td><td>5240137</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>1308</td><td>0</td><td>0</td><td>0</td><td>3617024</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>1415</td><td>0</td><td>0</td><td>0</td><td>268351</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (98_415_610, 8)\n",
       "┌───────────────────────────────────┬──────┬──────┬──────┬──────┬─────┬─────┬──────────────┐\n",
       "│ molecule                          ┆ bb1  ┆ bb2  ┆ bb3  ┆ BRD4 ┆ HSA ┆ sEH ┆ scaffold_idx │\n",
       "│ ---                               ┆ ---  ┆ ---  ┆ ---  ┆ ---  ┆ --- ┆ --- ┆ ---          │\n",
       "│ str                               ┆ u16  ┆ u16  ┆ u16  ┆ u8   ┆ u8  ┆ u8  ┆ i64          │\n",
       "╞═══════════════════════════════════╪══════╪══════╪══════╪══════╪═════╪═════╪══════════════╡\n",
       "│ C#CCOc1ccc(CNc2nc(NCC3CCCN3c3ccc… ┆ 1640 ┆ 1653 ┆ 765  ┆ 0    ┆ 0   ┆ 0   ┆ 4283326      │\n",
       "│ C#CCOc1ccc(CNc2nc(NCc3cccc(Br)n3… ┆ 1640 ┆ 1653 ┆ 205  ┆ 0    ┆ 0   ┆ 0   ┆ 4486646      │\n",
       "│ C#CCOc1ccc(CNc2nc(NCc3ccc(OCC#C)… ┆ 1640 ┆ 1653 ┆ 1653 ┆ 0    ┆ 0   ┆ 0   ┆ 1015728      │\n",
       "│ C#CCOc1ccc(CNc2nc(NCCNC(=O)C(=C)… ┆ 1640 ┆ 1653 ┆ 146  ┆ 0    ┆ 0   ┆ 0   ┆ 5301385      │\n",
       "│ C#CCOc1ccc(CNc2nc(NCC(=O)NCC=C)n… ┆ 1640 ┆ 1653 ┆ 439  ┆ 0    ┆ 0   ┆ 0   ┆ 5301385      │\n",
       "│ C#CCOc1ccc(CNc2nc(NCC(C)OCC=C)nc… ┆ 1640 ┆ 1653 ┆ 196  ┆ 0    ┆ 0   ┆ 0   ┆ 5301385      │\n",
       "│ C#CCOc1ccc(CNc2nc(NCCCOCC=C)nc(N… ┆ 1640 ┆ 1653 ┆ 253  ┆ 0    ┆ 0   ┆ 0   ┆ 5301385      │\n",
       "│ C#CCOc1ccc(CNc2nc(NCCOCC=C)nc(N[… ┆ 1640 ┆ 1653 ┆ 1219 ┆ 0    ┆ 0   ┆ 0   ┆ 5301385      │\n",
       "│ C#CCOc1ccc(CNc2nc(Nc3cnn(C4CCN(C… ┆ 1640 ┆ 1653 ┆ 604  ┆ 0    ┆ 0   ┆ 0   ┆ 543172       │\n",
       "│ C#CCOc1ccc(CNc2nc(Nc3n[nH]c4c3CN… ┆ 1640 ┆ 1653 ┆ 121  ┆ 0    ┆ 0   ┆ 0   ┆ 2571428      │\n",
       "│ …                                 ┆ …    ┆ …    ┆ …    ┆ …    ┆ …   ┆ …   ┆ …            │\n",
       "│ [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2ncc… ┆ 141  ┆ 1415 ┆ 536  ┆ 0    ┆ 0   ┆ 0   ┆ 4068980      │\n",
       "│ [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2ncn… ┆ 141  ┆ 1415 ┆ 1367 ┆ 0    ┆ 0   ┆ 0   ┆ 2088996      │\n",
       "│ [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2ncn… ┆ 141  ┆ 1415 ┆ 329  ┆ 0    ┆ 0   ┆ 0   ┆ 3192765      │\n",
       "│ [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2noc… ┆ 141  ┆ 1415 ┆ 757  ┆ 0    ┆ 0   ┆ 0   ┆ 4085046      │\n",
       "│ [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2ncn… ┆ 141  ┆ 1415 ┆ 335  ┆ 0    ┆ 0   ┆ 0   ┆ 4087757      │\n",
       "│ [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2noc… ┆ 141  ┆ 1415 ┆ 1792 ┆ 0    ┆ 0   ┆ 0   ┆ 4674025      │\n",
       "│ [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2nnc… ┆ 141  ┆ 1415 ┆ 1178 ┆ 0    ┆ 0   ┆ 0   ┆ 5240137      │\n",
       "│ [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2nnc… ┆ 141  ┆ 1415 ┆ 1699 ┆ 0    ┆ 0   ┆ 0   ┆ 5240137      │\n",
       "│ [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2nnn… ┆ 141  ┆ 1415 ┆ 1308 ┆ 0    ┆ 0   ┆ 0   ┆ 3617024      │\n",
       "│ [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2noc… ┆ 141  ┆ 1415 ┆ 1415 ┆ 0    ┆ 0   ┆ 0   ┆ 268351       │\n",
       "└───────────────────────────────────┴──────┴──────┴──────┴──────┴─────┴─────┴──────────────┘"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "train_scaffolds = pl.scan_csv('/home/dangnh36/datasets/competitions/leash_belka/processed/train_scaffold.csv').collect()\n",
    "train_df = pl.scan_csv('/home/dangnh36/datasets/competitions/leash_belka/processed/train_v2.csv')\\\n",
    "    .select(\n",
    "        pl.col('molecule'),\n",
    "        pl.col('bb1', 'bb2', 'bb3').cast(pl.UInt16),\n",
    "        pl.col('BRD4', 'HSA', 'sEH').cast(pl.UInt8),\n",
    "        scaffold_idx = train_scaffolds['scaffold_idx'],\n",
    "    )\\\n",
    "    .collect()\n",
    "print(train_df.estimated_size('mb'))\n",
    "train_df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "92f5d498",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "84.21934127807617\n"
     ]
    },
    {
     "data": {
      "text/html": [
       "<div><style>\n",
       ".dataframe > thead > tr,\n",
       ".dataframe > tbody > tr {\n",
       "  text-align: right;\n",
       "  white-space: pre-wrap;\n",
       "}\n",
       "</style>\n",
       "<small>shape: (878_022, 7)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>molecule</th><th>id</th><th>bb1</th><th>bb2</th><th>bb3</th><th>protein</th><th>scaffold_idx</th></tr><tr><td>str</td><td>i64</td><td>u16</td><td>u16</td><td>u16</td><td>str</td><td>i64</td></tr></thead><tbody><tr><td>&quot;O=C(N[Dy])[C@H…</td><td>295506661</td><td>1040</td><td>1105</td><td>2027</td><td>&quot;HSA&quot;</td><td>386860</td></tr><tr><td>&quot;Cc1cc(C)n(-c2c…</td><td>295556866</td><td>1555</td><td>870</td><td>1501</td><td>&quot;sEH&quot;</td><td>2800116</td></tr><tr><td>&quot;CSc1cccc(-c2cc…</td><td>296102494</td><td>2044</td><td>750</td><td>865</td><td>&quot;sEH&quot;</td><td>391264</td></tr><tr><td>&quot;Cc1c(C(=O)N2C[…</td><td>295495248</td><td>1040</td><td>355</td><td>1866</td><td>&quot;HSA&quot;</td><td>5300353</td></tr><tr><td>&quot;COc1ccc(C(=O)N…</td><td>295669456</td><td>962</td><td>2019</td><td>135</td><td>&quot;BRD4&quot;</td><td>3162315</td></tr><tr><td>&quot;Cc1ccc(O)c(CNc…</td><td>295872682</td><td>1945</td><td>25</td><td>1792</td><td>&quot;BRD4&quot;</td><td>4490305</td></tr><tr><td>&quot;O=C(N[Dy])[C@H…</td><td>295912171</td><td>1493</td><td>1980</td><td>44</td><td>&quot;BRD4&quot;</td><td>41190</td></tr><tr><td>&quot;COC(CNc1nc(NCC…</td><td>296556446</td><td>608</td><td>1400</td><td>1787</td><td>&quot;BRD4&quot;</td><td>1784398</td></tr><tr><td>&quot;CC1CCC(C(=O)N2…</td><td>296765451</td><td>1287</td><td>106</td><td>323</td><td>&quot;BRD4&quot;</td><td>4892798</td></tr><tr><td>&quot;Cc1noc(C(F)F)c…</td><td>295996799</td><td>398</td><td>259</td><td>257</td><td>&quot;sEH&quot;</td><td>902693</td></tr><tr><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td></tr><tr><td>&quot;O=C(C1CCN(C(=O…</td><td>295435281</td><td>516</td><td>401</td><td>1252</td><td>&quot;BRD4&quot;</td><td>1467114</td></tr><tr><td>&quot;O=C(N[Dy])c1cn…</td><td>296476292</td><td>926</td><td>0</td><td>567</td><td>&quot;BRD4&quot;</td><td>4919174</td></tr><tr><td>&quot;Cc1cc(C)c2[nH]…</td><td>295389921</td><td>1369</td><td>108</td><td>1818</td><td>&quot;sEH&quot;</td><td>3500841</td></tr><tr><td>&quot;CC(CNc1nc(Nc2n…</td><td>296308865</td><td>1444</td><td>1712</td><td>1617</td><td>&quot;BRD4&quot;</td><td>1918819</td></tr><tr><td>&quot;COCCNC(=O)CNc1…</td><td>296238491</td><td>1315</td><td>1242</td><td>1801</td><td>&quot;BRD4&quot;</td><td>1281519</td></tr><tr><td>&quot;CSC1(CNc2nc(NC…</td><td>295964239</td><td>1723</td><td>1484</td><td>1728</td><td>&quot;BRD4&quot;</td><td>5903537</td></tr><tr><td>&quot;C#Cc1cccc(Nc2n…</td><td>296587283</td><td>1336</td><td>1673</td><td>2090</td><td>&quot;BRD4&quot;</td><td>4912182</td></tr><tr><td>&quot;Cc1cc(C)n(Cc2c…</td><td>296732874</td><td>449</td><td>1204</td><td>1559</td><td>&quot;BRD4&quot;</td><td>2135924</td></tr><tr><td>&quot;Cc1cc(-c2ccnc(…</td><td>295500830</td><td>1040</td><td>1087</td><td>520</td><td>&quot;HSA&quot;</td><td>617631</td></tr><tr><td>&quot;CN1C(=O)Cc2cc(…</td><td>296480003</td><td>2036</td><td>1552</td><td>1587</td><td>&quot;BRD4&quot;</td><td>5730670</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (878_022, 7)\n",
       "┌───────────────────────────────────┬───────────┬──────┬──────┬──────┬─────────┬──────────────┐\n",
       "│ molecule                          ┆ id        ┆ bb1  ┆ bb2  ┆ bb3  ┆ protein ┆ scaffold_idx │\n",
       "│ ---                               ┆ ---       ┆ ---  ┆ ---  ┆ ---  ┆ ---     ┆ ---          │\n",
       "│ str                               ┆ i64       ┆ u16  ┆ u16  ┆ u16  ┆ str     ┆ i64          │\n",
       "╞═══════════════════════════════════╪═══════════╪══════╪══════╪══════╪═════════╪══════════════╡\n",
       "│ O=C(N[Dy])[C@H]1C[C@H](Oc2cc(-c3… ┆ 295506661 ┆ 1040 ┆ 1105 ┆ 2027 ┆ HSA     ┆ 386860       │\n",
       "│ Cc1cc(C)n(-c2cccc(-c3cnc(N4CCC[C… ┆ 295556866 ┆ 1555 ┆ 870  ┆ 1501 ┆ sEH     ┆ 2800116      │\n",
       "│ CSc1cccc(-c2cc(C(=O)N[Dy])cc(N3C… ┆ 296102494 ┆ 2044 ┆ 750  ┆ 865  ┆ sEH     ┆ 391264       │\n",
       "│ Cc1c(C(=O)N2C[C@@H](Oc3cc(-c4ccc… ┆ 295495248 ┆ 1040 ┆ 355  ┆ 1866 ┆ HSA     ┆ 5300353      │\n",
       "│ COc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cn… ┆ 295669456 ┆ 962  ┆ 2019 ┆ 135  ┆ BRD4    ┆ 3162315      │\n",
       "│ Cc1ccc(O)c(CNc2nc(NCC3CCC(C(=O)N… ┆ 295872682 ┆ 1945 ┆ 25   ┆ 1792 ┆ BRD4    ┆ 4490305      │\n",
       "│ O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc… ┆ 295912171 ┆ 1493 ┆ 1980 ┆ 44   ┆ BRD4    ┆ 41190        │\n",
       "│ COC(CNc1nc(NCC(=O)N[Dy])nc(Nc2nc… ┆ 296556446 ┆ 608  ┆ 1400 ┆ 1787 ┆ BRD4    ┆ 1784398      │\n",
       "│ CC1CCC(C(=O)N2C[C@@H](C(=O)N[Dy]… ┆ 296765451 ┆ 1287 ┆ 106  ┆ 323  ┆ BRD4    ┆ 4892798      │\n",
       "│ Cc1noc(C(F)F)c1C(=O)N[C@@H]1CCN(… ┆ 295996799 ┆ 398  ┆ 259  ┆ 257  ┆ sEH     ┆ 902693       │\n",
       "│ …                                 ┆ …         ┆ …    ┆ …    ┆ …    ┆ …       ┆ …            │\n",
       "│ O=C(C1CCN(C(=O)N2CCOCC2)CC1)N1CC… ┆ 295435281 ┆ 516  ┆ 401  ┆ 1252 ┆ BRD4    ┆ 1467114      │\n",
       "│ O=C(N[Dy])c1cncc(Nc2nc(NCc3cc(=O… ┆ 296476292 ┆ 926  ┆ 0    ┆ 567  ┆ BRD4    ┆ 4919174      │\n",
       "│ Cc1cc(C)c2[nH]c(C(=O)N3CCC[C@@H]… ┆ 295389921 ┆ 1369 ┆ 108  ┆ 1818 ┆ sEH     ┆ 3500841      │\n",
       "│ CC(CNc1nc(Nc2nc(-c3cccnc3)cs2)nc… ┆ 296308865 ┆ 1444 ┆ 1712 ┆ 1617 ┆ BRD4    ┆ 1918819      │\n",
       "│ COCCNC(=O)CNc1nc(Nc2cc(Br)cc(C(=… ┆ 296238491 ┆ 1315 ┆ 1242 ┆ 1801 ┆ BRD4    ┆ 1281519      │\n",
       "│ CSC1(CNc2nc(NCC3(c4cnn(C)c4)CCCO… ┆ 295964239 ┆ 1723 ┆ 1484 ┆ 1728 ┆ BRD4    ┆ 5903537      │\n",
       "│ C#Cc1cccc(Nc2nc(Nc3cccc(F)c3OC)n… ┆ 296587283 ┆ 1336 ┆ 1673 ┆ 2090 ┆ BRD4    ┆ 4912182      │\n",
       "│ Cc1cc(C)n(Cc2ccc(-c3cc(C4=C[C@@H… ┆ 296732874 ┆ 449  ┆ 1204 ┆ 1559 ┆ BRD4    ┆ 2135924      │\n",
       "│ Cc1cc(-c2ccnc(O[C@H]3C[C@H](C(=O… ┆ 295500830 ┆ 1040 ┆ 1087 ┆ 520  ┆ HSA     ┆ 617631       │\n",
       "│ CN1C(=O)Cc2cc(CNc3nc(Nc4cnccc4C(… ┆ 296480003 ┆ 2036 ┆ 1552 ┆ 1587 ┆ BRD4    ┆ 5730670      │\n",
       "└───────────────────────────────────┴───────────┴──────┴──────┴──────┴─────────┴──────────────┘"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "test_scaffolds = pl.scan_csv('/home/dangnh36/datasets/competitions/leash_belka/processed/test_scaffold.csv').collect()\n",
    "test_df = pl.scan_csv('/home/dangnh36/datasets/competitions/leash_belka/processed/test_v2.csv')\\\n",
    "    .select(\n",
    "        pl.col('id','molecule'),\n",
    "        pl.col('bb1', 'bb2', 'bb3').cast(pl.UInt16),\n",
    "        pl.col('protein'),\n",
    "        scaffold_idx = test_scaffolds['scaffold_idx']\n",
    "    ).group_by('molecule').first().collect()\n",
    "print(test_df.estimated_size('mb'))\n",
    "test_df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "cf5b39e4",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div><style>\n",
       ".dataframe > thead > tr,\n",
       ".dataframe > tbody > tr {\n",
       "  text-align: right;\n",
       "  white-space: pre-wrap;\n",
       "}\n",
       "</style>\n",
       "<small>shape: (99_293_632, 7)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>scaffold_idx</th><th>ori</th><th>mol_per_scaf</th></tr><tr><td>str</td><td>u16</td><td>u16</td><td>u16</td><td>i64</td><td>i32</td><td>u32</td></tr></thead><tbody><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>765</td><td>4283326</td><td>0</td><td>844</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>205</td><td>4486646</td><td>0</td><td>9444</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>1653</td><td>1015728</td><td>0</td><td>9030</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>146</td><td>5301385</td><td>0</td><td>26814</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>439</td><td>5301385</td><td>0</td><td>26814</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>196</td><td>5301385</td><td>0</td><td>26814</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>253</td><td>5301385</td><td>0</td><td>26814</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>1219</td><td>5301385</td><td>0</td><td>26814</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>604</td><td>543172</td><td>0</td><td>844</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>121</td><td>2571428</td><td>0</td><td>864</td></tr><tr><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td></tr><tr><td>&quot;O=C(C1CCN(C(=O…</td><td>516</td><td>401</td><td>1252</td><td>1467114</td><td>1</td><td>1</td></tr><tr><td>&quot;O=C(N[Dy])c1cn…</td><td>926</td><td>0</td><td>567</td><td>4919174</td><td>1</td><td>26</td></tr><tr><td>&quot;Cc1cc(C)c2[nH]…</td><td>1369</td><td>108</td><td>1818</td><td>3500841</td><td>1</td><td>2</td></tr><tr><td>&quot;CC(CNc1nc(Nc2n…</td><td>1444</td><td>1712</td><td>1617</td><td>1918819</td><td>1</td><td>87</td></tr><tr><td>&quot;COCCNC(=O)CNc1…</td><td>1315</td><td>1242</td><td>1801</td><td>1281519</td><td>1</td><td>6116</td></tr><tr><td>&quot;CSC1(CNc2nc(NC…</td><td>1723</td><td>1484</td><td>1728</td><td>5903537</td><td>1</td><td>2</td></tr><tr><td>&quot;C#Cc1cccc(Nc2n…</td><td>1336</td><td>1673</td><td>2090</td><td>4912182</td><td>1</td><td>231854</td></tr><tr><td>&quot;Cc1cc(C)n(Cc2c…</td><td>449</td><td>1204</td><td>1559</td><td>2135924</td><td>1</td><td>1</td></tr><tr><td>&quot;Cc1cc(-c2ccnc(…</td><td>1040</td><td>1087</td><td>520</td><td>617631</td><td>1</td><td>4</td></tr><tr><td>&quot;CN1C(=O)Cc2cc(…</td><td>2036</td><td>1552</td><td>1587</td><td>5730670</td><td>1</td><td>3657</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (99_293_632, 7)\n",
       "┌───────────────────────────────────┬──────┬──────┬──────┬──────────────┬─────┬──────────────┐\n",
       "│ molecule                          ┆ bb1  ┆ bb2  ┆ bb3  ┆ scaffold_idx ┆ ori ┆ mol_per_scaf │\n",
       "│ ---                               ┆ ---  ┆ ---  ┆ ---  ┆ ---          ┆ --- ┆ ---          │\n",
       "│ str                               ┆ u16  ┆ u16  ┆ u16  ┆ i64          ┆ i32 ┆ u32          │\n",
       "╞═══════════════════════════════════╪══════╪══════╪══════╪══════════════╪═════╪══════════════╡\n",
       "│ C#CCOc1ccc(CNc2nc(NCC3CCCN3c3ccc… ┆ 1640 ┆ 1653 ┆ 765  ┆ 4283326      ┆ 0   ┆ 844          │\n",
       "│ C#CCOc1ccc(CNc2nc(NCc3cccc(Br)n3… ┆ 1640 ┆ 1653 ┆ 205  ┆ 4486646      ┆ 0   ┆ 9444         │\n",
       "│ C#CCOc1ccc(CNc2nc(NCc3ccc(OCC#C)… ┆ 1640 ┆ 1653 ┆ 1653 ┆ 1015728      ┆ 0   ┆ 9030         │\n",
       "│ C#CCOc1ccc(CNc2nc(NCCNC(=O)C(=C)… ┆ 1640 ┆ 1653 ┆ 146  ┆ 5301385      ┆ 0   ┆ 26814        │\n",
       "│ C#CCOc1ccc(CNc2nc(NCC(=O)NCC=C)n… ┆ 1640 ┆ 1653 ┆ 439  ┆ 5301385      ┆ 0   ┆ 26814        │\n",
       "│ C#CCOc1ccc(CNc2nc(NCC(C)OCC=C)nc… ┆ 1640 ┆ 1653 ┆ 196  ┆ 5301385      ┆ 0   ┆ 26814        │\n",
       "│ C#CCOc1ccc(CNc2nc(NCCCOCC=C)nc(N… ┆ 1640 ┆ 1653 ┆ 253  ┆ 5301385      ┆ 0   ┆ 26814        │\n",
       "│ C#CCOc1ccc(CNc2nc(NCCOCC=C)nc(N[… ┆ 1640 ┆ 1653 ┆ 1219 ┆ 5301385      ┆ 0   ┆ 26814        │\n",
       "│ C#CCOc1ccc(CNc2nc(Nc3cnn(C4CCN(C… ┆ 1640 ┆ 1653 ┆ 604  ┆ 543172       ┆ 0   ┆ 844          │\n",
       "│ C#CCOc1ccc(CNc2nc(Nc3n[nH]c4c3CN… ┆ 1640 ┆ 1653 ┆ 121  ┆ 2571428      ┆ 0   ┆ 864          │\n",
       "│ …                                 ┆ …    ┆ …    ┆ …    ┆ …            ┆ …   ┆ …            │\n",
       "│ O=C(C1CCN(C(=O)N2CCOCC2)CC1)N1CC… ┆ 516  ┆ 401  ┆ 1252 ┆ 1467114      ┆ 1   ┆ 1            │\n",
       "│ O=C(N[Dy])c1cncc(Nc2nc(NCc3cc(=O… ┆ 926  ┆ 0    ┆ 567  ┆ 4919174      ┆ 1   ┆ 26           │\n",
       "│ Cc1cc(C)c2[nH]c(C(=O)N3CCC[C@@H]… ┆ 1369 ┆ 108  ┆ 1818 ┆ 3500841      ┆ 1   ┆ 2            │\n",
       "│ CC(CNc1nc(Nc2nc(-c3cccnc3)cs2)nc… ┆ 1444 ┆ 1712 ┆ 1617 ┆ 1918819      ┆ 1   ┆ 87           │\n",
       "│ COCCNC(=O)CNc1nc(Nc2cc(Br)cc(C(=… ┆ 1315 ┆ 1242 ┆ 1801 ┆ 1281519      ┆ 1   ┆ 6116         │\n",
       "│ CSC1(CNc2nc(NCC3(c4cnn(C)c4)CCCO… ┆ 1723 ┆ 1484 ┆ 1728 ┆ 5903537      ┆ 1   ┆ 2            │\n",
       "│ C#Cc1cccc(Nc2nc(Nc3cccc(F)c3OC)n… ┆ 1336 ┆ 1673 ┆ 2090 ┆ 4912182      ┆ 1   ┆ 231854       │\n",
       "│ Cc1cc(C)n(Cc2ccc(-c3cc(C4=C[C@@H… ┆ 449  ┆ 1204 ┆ 1559 ┆ 2135924      ┆ 1   ┆ 1            │\n",
       "│ Cc1cc(-c2ccnc(O[C@H]3C[C@H](C(=O… ┆ 1040 ┆ 1087 ┆ 520  ┆ 617631       ┆ 1   ┆ 4            │\n",
       "│ CN1C(=O)Cc2cc(CNc3nc(Nc4cnccc4C(… ┆ 2036 ┆ 1552 ┆ 1587 ┆ 5730670      ┆ 1   ┆ 3657         │\n",
       "└───────────────────────────────────┴──────┴──────┴──────┴──────────────┴─────┴──────────────┘"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df = pl.concat([train_df.select(pl.col('molecule', 'bb1', 'bb2', 'bb3', 'scaffold_idx'), ori=pl.lit(0)),\n",
    "                test_df.select(pl.col('molecule', 'bb1', 'bb2', 'bb3', 'scaffold_idx'), ori= pl.lit(1))])\n",
    "df = df.with_columns(\n",
    "    pl.col('molecule').count().over('scaffold_idx').alias('mol_per_scaf')\n",
    ")\n",
    "df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "3b9967e9",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "True"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "(df.filter(pl.col('ori') == 0)['molecule'] == train_df['molecule']).all()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "000e2daf",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div><style>\n",
       ".dataframe > thead > tr,\n",
       ".dataframe > tbody > tr {\n",
       "  text-align: right;\n",
       "  white-space: pre-wrap;\n",
       "}\n",
       "</style>\n",
       "<small>shape: (98_415_610, 9)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th></tr><tr><td>str</td><td>u16</td><td>u16</td><td>u16</td><td>u8</td><td>u8</td><td>u8</td><td>i64</td><td>u32</td></tr></thead><tbody><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>765</td><td>0</td><td>0</td><td>0</td><td>4283326</td><td>844</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>205</td><td>0</td><td>0</td><td>0</td><td>4486646</td><td>9444</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>1653</td><td>0</td><td>0</td><td>0</td><td>1015728</td><td>9030</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>146</td><td>0</td><td>0</td><td>0</td><td>5301385</td><td>26814</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>439</td><td>0</td><td>0</td><td>0</td><td>5301385</td><td>26814</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>196</td><td>0</td><td>0</td><td>0</td><td>5301385</td><td>26814</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>253</td><td>0</td><td>0</td><td>0</td><td>5301385</td><td>26814</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>1219</td><td>0</td><td>0</td><td>0</td><td>5301385</td><td>26814</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>604</td><td>0</td><td>0</td><td>0</td><td>543172</td><td>844</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>121</td><td>0</td><td>0</td><td>0</td><td>2571428</td><td>864</td></tr><tr><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>536</td><td>0</td><td>0</td><td>0</td><td>4068980</td><td>276</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>1367</td><td>0</td><td>0</td><td>0</td><td>2088996</td><td>20</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>329</td><td>0</td><td>0</td><td>0</td><td>3192765</td><td>260</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>757</td><td>0</td><td>0</td><td>0</td><td>4085046</td><td>20</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>335</td><td>0</td><td>0</td><td>0</td><td>4087757</td><td>20</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>1792</td><td>0</td><td>0</td><td>0</td><td>4674025</td><td>20</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>1178</td><td>0</td><td>0</td><td>0</td><td>5240137</td><td>60</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>1699</td><td>0</td><td>0</td><td>0</td><td>5240137</td><td>60</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>1308</td><td>0</td><td>0</td><td>0</td><td>3617024</td><td>20</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>1415</td><td>0</td><td>0</td><td>0</td><td>268351</td><td>20</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (98_415_610, 9)\n",
       "┌────────────────────────────┬──────┬──────┬──────┬──────┬─────┬─────┬──────────────┬──────────────┐\n",
       "│ molecule                   ┆ bb1  ┆ bb2  ┆ bb3  ┆ BRD4 ┆ HSA ┆ sEH ┆ scaffold_idx ┆ mol_per_scaf │\n",
       "│ ---                        ┆ ---  ┆ ---  ┆ ---  ┆ ---  ┆ --- ┆ --- ┆ ---          ┆ ---          │\n",
       "│ str                        ┆ u16  ┆ u16  ┆ u16  ┆ u8   ┆ u8  ┆ u8  ┆ i64          ┆ u32          │\n",
       "╞════════════════════════════╪══════╪══════╪══════╪══════╪═════╪═════╪══════════════╪══════════════╡\n",
       "│ C#CCOc1ccc(CNc2nc(NCC3CCCN ┆ 1640 ┆ 1653 ┆ 765  ┆ 0    ┆ 0   ┆ 0   ┆ 4283326      ┆ 844          │\n",
       "│ 3c3ccc…                    ┆      ┆      ┆      ┆      ┆     ┆     ┆              ┆              │\n",
       "│ C#CCOc1ccc(CNc2nc(NCc3cccc ┆ 1640 ┆ 1653 ┆ 205  ┆ 0    ┆ 0   ┆ 0   ┆ 4486646      ┆ 9444         │\n",
       "│ (Br)n3…                    ┆      ┆      ┆      ┆      ┆     ┆     ┆              ┆              │\n",
       "│ C#CCOc1ccc(CNc2nc(NCc3ccc( ┆ 1640 ┆ 1653 ┆ 1653 ┆ 0    ┆ 0   ┆ 0   ┆ 1015728      ┆ 9030         │\n",
       "│ OCC#C)…                    ┆      ┆      ┆      ┆      ┆     ┆     ┆              ┆              │\n",
       "│ C#CCOc1ccc(CNc2nc(NCCNC(=O ┆ 1640 ┆ 1653 ┆ 146  ┆ 0    ┆ 0   ┆ 0   ┆ 5301385      ┆ 26814        │\n",
       "│ )C(=C)…                    ┆      ┆      ┆      ┆      ┆     ┆     ┆              ┆              │\n",
       "│ C#CCOc1ccc(CNc2nc(NCC(=O)N ┆ 1640 ┆ 1653 ┆ 439  ┆ 0    ┆ 0   ┆ 0   ┆ 5301385      ┆ 26814        │\n",
       "│ CC=C)n…                    ┆      ┆      ┆      ┆      ┆     ┆     ┆              ┆              │\n",
       "│ C#CCOc1ccc(CNc2nc(NCC(C)OC ┆ 1640 ┆ 1653 ┆ 196  ┆ 0    ┆ 0   ┆ 0   ┆ 5301385      ┆ 26814        │\n",
       "│ C=C)nc…                    ┆      ┆      ┆      ┆      ┆     ┆     ┆              ┆              │\n",
       "│ C#CCOc1ccc(CNc2nc(NCCCOCC= ┆ 1640 ┆ 1653 ┆ 253  ┆ 0    ┆ 0   ┆ 0   ┆ 5301385      ┆ 26814        │\n",
       "│ C)nc(N…                    ┆      ┆      ┆      ┆      ┆     ┆     ┆              ┆              │\n",
       "│ C#CCOc1ccc(CNc2nc(NCCOCC=C ┆ 1640 ┆ 1653 ┆ 1219 ┆ 0    ┆ 0   ┆ 0   ┆ 5301385      ┆ 26814        │\n",
       "│ )nc(N[…                    ┆      ┆      ┆      ┆      ┆     ┆     ┆              ┆              │\n",
       "│ C#CCOc1ccc(CNc2nc(Nc3cnn(C ┆ 1640 ┆ 1653 ┆ 604  ┆ 0    ┆ 0   ┆ 0   ┆ 543172       ┆ 844          │\n",
       "│ 4CCN(C…                    ┆      ┆      ┆      ┆      ┆     ┆     ┆              ┆              │\n",
       "│ C#CCOc1ccc(CNc2nc(Nc3n[nH] ┆ 1640 ┆ 1653 ┆ 121  ┆ 0    ┆ 0   ┆ 0   ┆ 2571428      ┆ 864          │\n",
       "│ c4c3CN…                    ┆      ┆      ┆      ┆      ┆     ┆     ┆              ┆              │\n",
       "│ …                          ┆ …    ┆ …    ┆ …    ┆ …    ┆ …   ┆ …   ┆ …            ┆ …            │\n",
       "│ [N-]=[N+]=NCCC[C@H](Nc1nc( ┆ 141  ┆ 1415 ┆ 536  ┆ 0    ┆ 0   ┆ 0   ┆ 4068980      ┆ 276          │\n",
       "│ Nc2ncc…                    ┆      ┆      ┆      ┆      ┆     ┆     ┆              ┆              │\n",
       "│ [N-]=[N+]=NCCC[C@H](Nc1nc( ┆ 141  ┆ 1415 ┆ 1367 ┆ 0    ┆ 0   ┆ 0   ┆ 2088996      ┆ 20           │\n",
       "│ Nc2ncn…                    ┆      ┆      ┆      ┆      ┆     ┆     ┆              ┆              │\n",
       "│ [N-]=[N+]=NCCC[C@H](Nc1nc( ┆ 141  ┆ 1415 ┆ 329  ┆ 0    ┆ 0   ┆ 0   ┆ 3192765      ┆ 260          │\n",
       "│ Nc2ncn…                    ┆      ┆      ┆      ┆      ┆     ┆     ┆              ┆              │\n",
       "│ [N-]=[N+]=NCCC[C@H](Nc1nc( ┆ 141  ┆ 1415 ┆ 757  ┆ 0    ┆ 0   ┆ 0   ┆ 4085046      ┆ 20           │\n",
       "│ Nc2noc…                    ┆      ┆      ┆      ┆      ┆     ┆     ┆              ┆              │\n",
       "│ [N-]=[N+]=NCCC[C@H](Nc1nc( ┆ 141  ┆ 1415 ┆ 335  ┆ 0    ┆ 0   ┆ 0   ┆ 4087757      ┆ 20           │\n",
       "│ Nc2ncn…                    ┆      ┆      ┆      ┆      ┆     ┆     ┆              ┆              │\n",
       "│ [N-]=[N+]=NCCC[C@H](Nc1nc( ┆ 141  ┆ 1415 ┆ 1792 ┆ 0    ┆ 0   ┆ 0   ┆ 4674025      ┆ 20           │\n",
       "│ Nc2noc…                    ┆      ┆      ┆      ┆      ┆     ┆     ┆              ┆              │\n",
       "│ [N-]=[N+]=NCCC[C@H](Nc1nc( ┆ 141  ┆ 1415 ┆ 1178 ┆ 0    ┆ 0   ┆ 0   ┆ 5240137      ┆ 60           │\n",
       "│ Nc2nnc…                    ┆      ┆      ┆      ┆      ┆     ┆     ┆              ┆              │\n",
       "│ [N-]=[N+]=NCCC[C@H](Nc1nc( ┆ 141  ┆ 1415 ┆ 1699 ┆ 0    ┆ 0   ┆ 0   ┆ 5240137      ┆ 60           │\n",
       "│ Nc2nnc…                    ┆      ┆      ┆      ┆      ┆     ┆     ┆              ┆              │\n",
       "│ [N-]=[N+]=NCCC[C@H](Nc1nc( ┆ 141  ┆ 1415 ┆ 1308 ┆ 0    ┆ 0   ┆ 0   ┆ 3617024      ┆ 20           │\n",
       "│ Nc2nnn…                    ┆      ┆      ┆      ┆      ┆     ┆     ┆              ┆              │\n",
       "│ [N-]=[N+]=NCCC[C@H](Nc1nc( ┆ 141  ┆ 1415 ┆ 1415 ┆ 0    ┆ 0   ┆ 0   ┆ 268351       ┆ 20           │\n",
       "│ Nc2noc…                    ┆      ┆      ┆      ┆      ┆     ┆     ┆              ┆              │\n",
       "└────────────────────────────┴──────┴──────┴──────┴──────┴─────┴─────┴──────────────┴──────────────┘"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "train_df = train_df.with_columns(mol_per_scaf = df.filter(pl.col('ori') == 0)['mol_per_scaf'])\n",
    "train_df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "702f4a58",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div><style>\n",
       ".dataframe > thead > tr,\n",
       ".dataframe > tbody > tr {\n",
       "  text-align: right;\n",
       "  white-space: pre-wrap;\n",
       "}\n",
       "</style>\n",
       "<small>shape: (1, 10)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th></tr><tr><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td></tr></thead><tbody><tr><td>98415610</td><td>271</td><td>693</td><td>872</td><td>2</td><td>2</td><td>2</td><td>5711873</td><td>2388</td><td>8</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (1, 10)\n",
       "┌──────────┬─────┬─────┬─────┬──────┬─────┬─────┬──────────────┬──────────────┬───────┐\n",
       "│ molecule ┆ bb1 ┆ bb2 ┆ bb3 ┆ BRD4 ┆ HSA ┆ sEH ┆ scaffold_idx ┆ mol_per_scaf ┆ label │\n",
       "│ ---      ┆ --- ┆ --- ┆ --- ┆ ---  ┆ --- ┆ --- ┆ ---          ┆ ---          ┆ ---   │\n",
       "│ u32      ┆ u32 ┆ u32 ┆ u32 ┆ u32  ┆ u32 ┆ u32 ┆ u32          ┆ u32          ┆ u32   │\n",
       "╞══════════╪═════╪═════╪═════╪══════╪═════╪═════╪══════════════╪══════════════╪═══════╡\n",
       "│ 98415610 ┆ 271 ┆ 693 ┆ 872 ┆ 2    ┆ 2   ┆ 2   ┆ 5711873      ┆ 2388         ┆ 8     │\n",
       "└──────────┴─────┴─────┴─────┴──────┴─────┴─────┴──────────────┴──────────────┴───────┘"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "train_df = train_df.with_columns((pl.col('BRD4') * 4 + pl.col('HSA') * 2 + pl.col('sEH')).alias('label'))\n",
    "train_df.select(pl.n_unique('*'))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "id": "e9256990",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "47"
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "del test_df, train_scaffolds, test_scaffolds, df\n",
    "gc.collect()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "id": "5736d3ad",
   "metadata": {},
   "outputs": [],
   "source": [
    "def train_test_split(df, test_only_bb_idxs, train_only_bb_idxs = None, random_state = 42):\n",
    "\n",
    "    # 369_039 is estimated number of overlapped-BB samples for real test set (the remaining 508_983 is completely non-shared)\n",
    "    stage23_factor = 369_039 / 508_983\n",
    "    \n",
    "    # 158_699 is estimated number of samples from Stage 2 (Scaffold split) for real test set\n",
    "    stage2_factor = 158_699 / 508_983\n",
    "    \n",
    "    all_bbs = bbs_meta['all_bbs']\n",
    "    # subset = 255: UNK\n",
    "    df = df.with_columns(subset = pl.lit(255).cast(pl.UInt8))\n",
    "\n",
    "    # Stage 1: BB-split\n",
    "    # in this stage, we hold out a set of test-only building blocks\n",
    "    print('##### STAGE 1 #####')\n",
    "    print('Number of test-only building blocks:', len(test_only_bb_idxs))\n",
    "\n",
    "    # For pre-defined competition train-test split, & or | is both equivalent\n",
    "    # But for user-defined custom train-test split on train data, it really matters\n",
    "    if train_only_bb_idxs is None:\n",
    "        stage2_df = df.filter(~(pl.col('bb1').is_in(test_only_bb_idxs) | pl.col('bb2').is_in(test_only_bb_idxs) | pl.col('bb3').is_in(test_only_bb_idxs)))\n",
    "    else:\n",
    "        stage2_df = df.filter((pl.col('bb1').is_in(train_only_bb_idxs) & pl.col('bb2').is_in(train_only_bb_idxs) & pl.col('bb3').is_in(train_only_bb_idxs)))\n",
    "    test1_df = df.filter(\n",
    "        (pl.col('bb1').is_in(test_only_bb_idxs) | pl.col('bb2').is_in(test_only_bb_idxs) | pl.col('bb3').is_in(test_only_bb_idxs))\n",
    "    )\n",
    "    # subset = 0: non-share, i.e NONE of the BB is shared between train and test\n",
    "    # subset = 1: at-least one BB is not shared, e.g A-B-C where A and C is shared, but B is not shared\n",
    "    test1_df = test1_df.with_columns(\n",
    "        pl.when((pl.col('bb1').is_in(test_only_bb_idxs) & pl.col('bb2').is_in(test_only_bb_idxs) & pl.col('bb3').is_in(test_only_bb_idxs)))\\\n",
    "        .then(0).otherwise(1).alias('subset'))\n",
    "\n",
    "    # number of non-shared molecules\n",
    "    test1_non_shared_df = test1_df.filter(pl.col('subset') == 0)\n",
    "    num_non_shared = test1_non_shared_df.shape[0]\n",
    "    stage2_test_size = round(stage2_factor * num_non_shared)\n",
    "    stage23_test_size = round(stage23_factor * num_non_shared)\n",
    "    print('Number of non-shared molecules:', test1_non_shared_df.shape)\n",
    "    print(f'Stage2={stage2_test_size}, Stage3={stage23_test_size}')\n",
    "\n",
    "    print('Stage 1 Test set statistic:')\n",
    "    display(test1_df.select(pl.n_unique('*')))\n",
    "    display(test1_df.describe(percentiles = PERCENTILES))\n",
    "    print('Stage 1 NON-SHARED Test set statistic:')\n",
    "    display(test1_non_shared_df.select(pl.n_unique('*')))\n",
    "    display(test1_non_shared_df.describe(percentiles = PERCENTILES))\n",
    "    print('Stage 1 Train set statistic:')\n",
    "    display(stage2_df.select(pl.n_unique('*')))\n",
    "    display(stage2_df.describe(percentiles = PERCENTILES))\n",
    "    gc.collect()\n",
    "\n",
    "    # Stage 2\n",
    "    # Leave 20% molecules with most regular scaffolds: > 6116 mols/scaffold\n",
    "    # Then do a Scaffold Split on the remaining 80% molecules\n",
    "    # Scaffold Split is simply implemented with sklearn's GroupKFold\n",
    "    print('##### STAGE 2 #####')\n",
    "    stage2_df = stage2_df.with_columns(index = pl.Series(list(range(len(stage2_df)))))\n",
    "    lower_stage2_df = stage2_df.filter(pl.col('mol_per_scaf').is_between(1, 6116))\n",
    "    higher_stage2_df = stage2_df.filter((pl.col('mol_per_scaf') > 6116))\n",
    "    if isinstance(stage2_test_size, int) and stage2_test_size > 1:\n",
    "        stage2_test_pct = stage2_test_size / len(lower_stage2_df)\n",
    "    else:\n",
    "        raise ValueError\n",
    "    stage2_n_folds = round(1 / stage2_test_pct)\n",
    "    print('Number of folds:', stage2_n_folds)\n",
    "    splitter = GroupKFold(n_splits=stage2_n_folds)\n",
    "    # splitter = StratifiedGroupKFold(n_splits=stage2_n_folds, shuffle=True, random_state=random_state)\n",
    "    for i, (tmp_train2_idxs, tmp_test2_idxs) in enumerate(splitter.split(range(len(lower_stage2_df)),\n",
    "                                                                         lower_stage2_df['label'],\n",
    "                                                                         lower_stage2_df['scaffold_idx'])):\n",
    "        print(f\"Fold {i}:\")\n",
    "        train2_idxs = lower_stage2_df[tmp_train2_idxs, 'index'].to_list()\n",
    "        test2_idxs = lower_stage2_df[tmp_test2_idxs, 'index'].to_list()\n",
    "        print('Fold train/test size:', len(train2_idxs), len(test2_idxs))\n",
    "        break\n",
    "    \n",
    "    train2_df = stage2_df[train2_idxs]\n",
    "    test2_df = stage2_df[test2_idxs].select(pl.col('*').exclude('index'))\n",
    "    # subset = 2: scaffold split on lower-80% with overlapped BB (stage 2)\n",
    "    test2_df = test2_df.with_columns(subset = pl.lit(2))\n",
    "    stage3_df = pl.concat([train2_df, higher_stage2_df])\n",
    "\n",
    "    print('Stage 2 Test set statistic:')\n",
    "    display(test2_df.select(pl.n_unique('*')))\n",
    "    display(test2_df.describe(percentiles = PERCENTILES))\n",
    "    print('Stage 2 Train set statistic:')\n",
    "    display(stage3_df.select(pl.n_unique('*')))\n",
    "    display(stage3_df.describe(percentiles = PERCENTILES))\n",
    "    gc.collect()\n",
    "\n",
    "    # Stage 3: Random split on the remaining\n",
    "    print('##### STAGE 3 #####')\n",
    "    stage3_test_size = stage23_test_size - len(test2_df)\n",
    "    if isinstance(stage3_test_size, int) and stage3_test_size > 1:\n",
    "        stage3_test_pct = stage3_test_size / len(stage3_df)\n",
    "    elif isinstance(stage3_test_size, float) and stage3_test_size < 1:\n",
    "        stage3_test_pct = stage3_test_size\n",
    "    else:\n",
    "        raise ValueError\n",
    "\n",
    "    stage3_n_folds = round(1 / stage3_test_pct)\n",
    "    print('Number of folds:', stage3_n_folds, stage3_test_size)\n",
    "    # splitter = KFold(n_splits=stage3_n_folds, shuffle=True, random_state=random_state)\n",
    "    splitter = StratifiedKFold(n_splits=stage3_n_folds, shuffle=True, random_state=random_state)\n",
    "    for i, (train3_idxs, test3_idxs) in enumerate(splitter.split(list(range(len(stage3_df))), stage3_df['label'])):\n",
    "        print(f\"Fold {i}:\")\n",
    "        print('Fold train/test size:', len(train3_idxs), len(test3_idxs))\n",
    "        break\n",
    "    train3_df = stage3_df[train3_idxs]\n",
    "    test3_df = stage3_df[test3_idxs].select(pl.col('*').exclude('index'))\n",
    "    # subset = 3: result of Stage 3: Random Split on the remaining\n",
    "    test3_df = test3_df.with_columns(subset = pl.lit(3))\n",
    "    \n",
    "    print('Stage 3 Test set statistic:')\n",
    "    display(test3_df.select(pl.n_unique('*')))\n",
    "    display(test3_df.describe(percentiles = PERCENTILES))\n",
    "    print('Stage 3 Train set statistic:')\n",
    "    display(train3_df.select(pl.n_unique('*')))\n",
    "    display(train3_df.describe(percentiles = PERCENTILES))\n",
    "    gc.collect()\n",
    "\n",
    "    test23_df = pl.concat([test2_df, test3_df])\n",
    "    print('Test 2+3 set statistic:')\n",
    "    display(test23_df.select(pl.n_unique('*')))\n",
    "    display(test23_df.describe(percentiles = PERCENTILES))\n",
    "    \n",
    "    train_df = train3_df\n",
    "    test_df = pl.concat([test1_df, test2_df, test3_df])\n",
    "\n",
    "    print('Final Test set statistic:')\n",
    "    display(test_df.select(pl.n_unique('*')))\n",
    "    display(test_df.describe(percentiles = PERCENTILES))\n",
    "    print('Final Train set statistic:')\n",
    "    display(train_df.select(pl.n_unique('*')))\n",
    "    display(train_df.describe(percentiles = PERCENTILES))\n",
    "    gc.collect()\n",
    "\n",
    "    train_df = train_df.select(pl.col('*').exclude('subset'))\n",
    "    return train_df, test_df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "id": "61c1255e",
   "metadata": {},
   "outputs": [],
   "source": [
    "BB1_SPLIT = 8\n",
    "BB23_SPLIT = 8\n",
    "\n",
    "with open(f'/home/dangnh36/datasets/competitions/leash_belka/processed/meta/bb_split_{BB1_SPLIT}_{BB23_SPLIT}.json', 'r') as f:\n",
    "    global_fold_meta = json.load(f)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "id": "3d97be65",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(33, 103, 136)"
      ]
     },
     "execution_count": 17,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "BB1_FOLD = str(4)\n",
    "BB23_FOLD = str(6)\n",
    "test_only_bb1_idxs = global_fold_meta[BB1_FOLD]['bb1']['test']\n",
    "test_only_bb23_idxs = global_fold_meta[BB1_FOLD]['bb23'][BB23_FOLD]['test']\n",
    "train_only_bb1_idxs = global_fold_meta[BB1_FOLD]['bb1']['train']\n",
    "train_only_bb23_idxs = global_fold_meta[BB1_FOLD]['bb23'][BB23_FOLD]['train']\n",
    "\n",
    "\n",
    "assert len(set(test_only_bb1_idxs).intersection(set(test_only_bb23_idxs))) == 0\n",
    "assert len(set(train_only_bb1_idxs).intersection(set(train_only_bb23_idxs))) == 0\n",
    "\n",
    "train_only_bb_idxs = set(train_only_bb1_idxs).union(set(train_only_bb23_idxs))\n",
    "test_only_bb_idxs = set(test_only_bb1_idxs).union(set(test_only_bb23_idxs))\n",
    "\n",
    "assert len(set(train_only_bb_idxs).intersection(set(test_only_bb_idxs))) == 0\n",
    "assert len(train_only_bb_idxs.union(test_only_bb_idxs)) == len(bbs_meta['train_bbs'])\n",
    "\n",
    "len(test_only_bb1_idxs), len(test_only_bb23_idxs), len(test_only_bb_idxs)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "id": "9322d8b0",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div><style>\n",
       ".dataframe > thead > tr,\n",
       ".dataframe > tbody > tr {\n",
       "  text-align: right;\n",
       "  white-space: pre-wrap;\n",
       "}\n",
       "</style>\n",
       "<small>shape: (98_415_610, 11)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th></tr><tr><td>str</td><td>u16</td><td>u16</td><td>u16</td><td>u8</td><td>u8</td><td>u8</td><td>i64</td><td>u32</td><td>u8</td><td>i64</td></tr></thead><tbody><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>765</td><td>0</td><td>0</td><td>0</td><td>4283326</td><td>844</td><td>0</td><td>0</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>205</td><td>0</td><td>0</td><td>0</td><td>4486646</td><td>9444</td><td>0</td><td>1</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>1653</td><td>0</td><td>0</td><td>0</td><td>1015728</td><td>9030</td><td>0</td><td>2</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>146</td><td>0</td><td>0</td><td>0</td><td>5301385</td><td>26814</td><td>0</td><td>3</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>439</td><td>0</td><td>0</td><td>0</td><td>5301385</td><td>26814</td><td>0</td><td>4</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>196</td><td>0</td><td>0</td><td>0</td><td>5301385</td><td>26814</td><td>0</td><td>5</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>253</td><td>0</td><td>0</td><td>0</td><td>5301385</td><td>26814</td><td>0</td><td>6</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>1219</td><td>0</td><td>0</td><td>0</td><td>5301385</td><td>26814</td><td>0</td><td>7</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>604</td><td>0</td><td>0</td><td>0</td><td>543172</td><td>844</td><td>0</td><td>8</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>121</td><td>0</td><td>0</td><td>0</td><td>2571428</td><td>864</td><td>0</td><td>9</td></tr><tr><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>536</td><td>0</td><td>0</td><td>0</td><td>4068980</td><td>276</td><td>0</td><td>98415600</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>1367</td><td>0</td><td>0</td><td>0</td><td>2088996</td><td>20</td><td>0</td><td>98415601</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>329</td><td>0</td><td>0</td><td>0</td><td>3192765</td><td>260</td><td>0</td><td>98415602</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>757</td><td>0</td><td>0</td><td>0</td><td>4085046</td><td>20</td><td>0</td><td>98415603</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>335</td><td>0</td><td>0</td><td>0</td><td>4087757</td><td>20</td><td>0</td><td>98415604</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>1792</td><td>0</td><td>0</td><td>0</td><td>4674025</td><td>20</td><td>0</td><td>98415605</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>1178</td><td>0</td><td>0</td><td>0</td><td>5240137</td><td>60</td><td>0</td><td>98415606</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>1699</td><td>0</td><td>0</td><td>0</td><td>5240137</td><td>60</td><td>0</td><td>98415607</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>1308</td><td>0</td><td>0</td><td>0</td><td>3617024</td><td>20</td><td>0</td><td>98415608</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1415</td><td>1415</td><td>0</td><td>0</td><td>0</td><td>268351</td><td>20</td><td>0</td><td>98415609</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (98_415_610, 11)\n",
       "┌────────────┬──────┬──────┬──────┬──────┬─────┬─────┬────────────┬────────────┬───────┬───────────┐\n",
       "│ molecule   ┆ bb1  ┆ bb2  ┆ bb3  ┆ BRD4 ┆ HSA ┆ sEH ┆ scaffold_i ┆ mol_per_sc ┆ label ┆ ori_index │\n",
       "│ ---        ┆ ---  ┆ ---  ┆ ---  ┆ ---  ┆ --- ┆ --- ┆ dx         ┆ af         ┆ ---   ┆ ---       │\n",
       "│ str        ┆ u16  ┆ u16  ┆ u16  ┆ u8   ┆ u8  ┆ u8  ┆ ---        ┆ ---        ┆ u8    ┆ i64       │\n",
       "│            ┆      ┆      ┆      ┆      ┆     ┆     ┆ i64        ┆ u32        ┆       ┆           │\n",
       "╞════════════╪══════╪══════╪══════╪══════╪═════╪═════╪════════════╪════════════╪═══════╪═══════════╡\n",
       "│ C#CCOc1ccc ┆ 1640 ┆ 1653 ┆ 765  ┆ 0    ┆ 0   ┆ 0   ┆ 4283326    ┆ 844        ┆ 0     ┆ 0         │\n",
       "│ (CNc2nc(NC ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ C3CCCN3c3c ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ cc…        ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ C#CCOc1ccc ┆ 1640 ┆ 1653 ┆ 205  ┆ 0    ┆ 0   ┆ 0   ┆ 4486646    ┆ 9444       ┆ 0     ┆ 1         │\n",
       "│ (CNc2nc(NC ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ c3cccc(Br) ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ n3…        ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ C#CCOc1ccc ┆ 1640 ┆ 1653 ┆ 1653 ┆ 0    ┆ 0   ┆ 0   ┆ 1015728    ┆ 9030       ┆ 0     ┆ 2         │\n",
       "│ (CNc2nc(NC ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ c3ccc(OCC# ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ C)…        ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ C#CCOc1ccc ┆ 1640 ┆ 1653 ┆ 146  ┆ 0    ┆ 0   ┆ 0   ┆ 5301385    ┆ 26814      ┆ 0     ┆ 3         │\n",
       "│ (CNc2nc(NC ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ CNC(=O)C(= ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ C)…        ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ C#CCOc1ccc ┆ 1640 ┆ 1653 ┆ 439  ┆ 0    ┆ 0   ┆ 0   ┆ 5301385    ┆ 26814      ┆ 0     ┆ 4         │\n",
       "│ (CNc2nc(NC ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ C(=O)NCC=C ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ )n…        ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ C#CCOc1ccc ┆ 1640 ┆ 1653 ┆ 196  ┆ 0    ┆ 0   ┆ 0   ┆ 5301385    ┆ 26814      ┆ 0     ┆ 5         │\n",
       "│ (CNc2nc(NC ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ C(C)OCC=C) ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ nc…        ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ C#CCOc1ccc ┆ 1640 ┆ 1653 ┆ 253  ┆ 0    ┆ 0   ┆ 0   ┆ 5301385    ┆ 26814      ┆ 0     ┆ 6         │\n",
       "│ (CNc2nc(NC ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ CCOCC=C)nc ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ (N…        ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ C#CCOc1ccc ┆ 1640 ┆ 1653 ┆ 1219 ┆ 0    ┆ 0   ┆ 0   ┆ 5301385    ┆ 26814      ┆ 0     ┆ 7         │\n",
       "│ (CNc2nc(NC ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ COCC=C)nc( ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ N[…        ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ C#CCOc1ccc ┆ 1640 ┆ 1653 ┆ 604  ┆ 0    ┆ 0   ┆ 0   ┆ 543172     ┆ 844        ┆ 0     ┆ 8         │\n",
       "│ (CNc2nc(Nc ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ 3cnn(C4CCN ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ (C…        ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ C#CCOc1ccc ┆ 1640 ┆ 1653 ┆ 121  ┆ 0    ┆ 0   ┆ 0   ┆ 2571428    ┆ 864        ┆ 0     ┆ 9         │\n",
       "│ (CNc2nc(Nc ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ 3n[nH]c4c3 ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ CN…        ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ …          ┆ …    ┆ …    ┆ …    ┆ …    ┆ …   ┆ …   ┆ …          ┆ …          ┆ …     ┆ …         │\n",
       "│ [N-]=[N+]= ┆ 141  ┆ 1415 ┆ 536  ┆ 0    ┆ 0   ┆ 0   ┆ 4068980    ┆ 276        ┆ 0     ┆ 98415600  │\n",
       "│ NCCC[C@H]( ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ Nc1nc(Nc2n ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ cc…        ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ [N-]=[N+]= ┆ 141  ┆ 1415 ┆ 1367 ┆ 0    ┆ 0   ┆ 0   ┆ 2088996    ┆ 20         ┆ 0     ┆ 98415601  │\n",
       "│ NCCC[C@H]( ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ Nc1nc(Nc2n ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ cn…        ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ [N-]=[N+]= ┆ 141  ┆ 1415 ┆ 329  ┆ 0    ┆ 0   ┆ 0   ┆ 3192765    ┆ 260        ┆ 0     ┆ 98415602  │\n",
       "│ NCCC[C@H]( ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ Nc1nc(Nc2n ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ cn…        ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ [N-]=[N+]= ┆ 141  ┆ 1415 ┆ 757  ┆ 0    ┆ 0   ┆ 0   ┆ 4085046    ┆ 20         ┆ 0     ┆ 98415603  │\n",
       "│ NCCC[C@H]( ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ Nc1nc(Nc2n ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ oc…        ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ [N-]=[N+]= ┆ 141  ┆ 1415 ┆ 335  ┆ 0    ┆ 0   ┆ 0   ┆ 4087757    ┆ 20         ┆ 0     ┆ 98415604  │\n",
       "│ NCCC[C@H]( ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ Nc1nc(Nc2n ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ cn…        ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ [N-]=[N+]= ┆ 141  ┆ 1415 ┆ 1792 ┆ 0    ┆ 0   ┆ 0   ┆ 4674025    ┆ 20         ┆ 0     ┆ 98415605  │\n",
       "│ NCCC[C@H]( ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ Nc1nc(Nc2n ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ oc…        ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ [N-]=[N+]= ┆ 141  ┆ 1415 ┆ 1178 ┆ 0    ┆ 0   ┆ 0   ┆ 5240137    ┆ 60         ┆ 0     ┆ 98415606  │\n",
       "│ NCCC[C@H]( ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ Nc1nc(Nc2n ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ nc…        ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ [N-]=[N+]= ┆ 141  ┆ 1415 ┆ 1699 ┆ 0    ┆ 0   ┆ 0   ┆ 5240137    ┆ 60         ┆ 0     ┆ 98415607  │\n",
       "│ NCCC[C@H]( ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ Nc1nc(Nc2n ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ nc…        ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ [N-]=[N+]= ┆ 141  ┆ 1415 ┆ 1308 ┆ 0    ┆ 0   ┆ 0   ┆ 3617024    ┆ 20         ┆ 0     ┆ 98415608  │\n",
       "│ NCCC[C@H]( ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ Nc1nc(Nc2n ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ nn…        ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ [N-]=[N+]= ┆ 141  ┆ 1415 ┆ 1415 ┆ 0    ┆ 0   ┆ 0   ┆ 268351     ┆ 20         ┆ 0     ┆ 98415609  │\n",
       "│ NCCC[C@H]( ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ Nc1nc(Nc2n ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "│ oc…        ┆      ┆      ┆      ┆      ┆     ┆     ┆            ┆            ┆       ┆           │\n",
       "└────────────┴──────┴──────┴──────┴──────┴─────┴─────┴────────────┴────────────┴───────┴───────────┘"
      ]
     },
     "execution_count": 18,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "train_df = train_df.with_columns(ori_index = pl.Series(list(range(len(train_df)))))\n",
    "train_df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "id": "4210c1c2",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "##### STAGE 1 #####\n",
      "Number of test-only building blocks: 136\n",
      "Number of non-shared molecules: (173831, 12)\n",
      "Stage2=54200, Stage3=126036\n",
      "Stage 1 Test set statistic:\n"
     ]
    },
    {
     "data": {
      "text/html": [
       "<div><style>\n",
       ".dataframe > thead > tr,\n",
       ".dataframe > tbody > tr {\n",
       "  text-align: right;\n",
       "  white-space: pre-wrap;\n",
       "}\n",
       "</style>\n",
       "<small>shape: (1, 12)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>subset</th></tr><tr><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td></tr></thead><tbody><tr><td>31579445</td><td>271</td><td>693</td><td>872</td><td>2</td><td>2</td><td>2</td><td>2548438</td><td>2388</td><td>8</td><td>31579445</td><td>2</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (1, 12)\n",
       "┌──────────┬─────┬─────┬─────┬──────┬─────┬─────┬───────────┬──────────┬───────┬──────────┬────────┐\n",
       "│ molecule ┆ bb1 ┆ bb2 ┆ bb3 ┆ BRD4 ┆ HSA ┆ sEH ┆ scaffold_ ┆ mol_per_ ┆ label ┆ ori_inde ┆ subset │\n",
       "│ ---      ┆ --- ┆ --- ┆ --- ┆ ---  ┆ --- ┆ --- ┆ idx       ┆ scaf     ┆ ---   ┆ x        ┆ ---    │\n",
       "│ u32      ┆ u32 ┆ u32 ┆ u32 ┆ u32  ┆ u32 ┆ u32 ┆ ---       ┆ ---      ┆ u32   ┆ ---      ┆ u32    │\n",
       "│          ┆     ┆     ┆     ┆      ┆     ┆     ┆ u32       ┆ u32      ┆       ┆ u32      ┆        │\n",
       "╞══════════╪═════╪═════╪═════╪══════╪═════╪═════╪═══════════╪══════════╪═══════╪══════════╪════════╡\n",
       "│ 31579445 ┆ 271 ┆ 693 ┆ 872 ┆ 2    ┆ 2   ┆ 2   ┆ 2548438   ┆ 2388     ┆ 8     ┆ 31579445 ┆ 2      │\n",
       "└──────────┴─────┴─────┴─────┴──────┴─────┴─────┴───────────┴──────────┴───────┴──────────┴────────┘"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/html": [
       "<div><style>\n",
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       "}\n",
       "</style>\n",
       "<small>shape: (17, 13)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>statistic</th><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>subset</th></tr><tr><td>str</td><td>str</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td></tr></thead><tbody><tr><td>&quot;count&quot;</td><td>&quot;31579445&quot;</td><td>3.1579445e7</td><td>3.1579445e7</td><td>3.1579445e7</td><td>3.1579445e7</td><td>3.1579445e7</td><td>3.1579445e7</td><td>3.1579445e7</td><td>3.1579445e7</td><td>3.1579445e7</td><td>3.1579445e7</td><td>3.1579445e7</td></tr><tr><td>&quot;null_count&quot;</td><td>&quot;0&quot;</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td></tr><tr><td>&quot;mean&quot;</td><td>null</td><td>1119.771436</td><td>1069.935063</td><td>1070.24005</td><td>0.004371</td><td>0.003866</td><td>0.006899</td><td>3.0424e6</td><td>18437.700256</td><td>0.032116</td><td>4.8620e7</td><td>0.994495</td></tr><tr><td>&quot;std&quot;</td><td>null</td><td>587.45225</td><td>616.061992</td><td>613.196835</td><td>0.06597</td><td>0.06206</td><td>0.082771</td><td>1.7261e6</td><td>65057.518335</td><td>0.306994</td><td>2.7679e7</td><td>0.073988</td></tr><tr><td>&quot;min&quot;</td><td>&quot;C#CCOc1ccc(CNc…</td><td>7.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>1.0</td><td>0.0</td><td>0.0</td><td>0.0</td></tr><tr><td>&quot;1%&quot;</td><td>null</td><td>36.0</td><td>25.0</td><td>20.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>68630.0</td><td>1.0</td><td>0.0</td><td>315794.0</td><td>1.0</td></tr><tr><td>&quot;2.5%&quot;</td><td>null</td><td>76.0</td><td>49.0</td><td>46.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>158172.0</td><td>2.0</td><td>0.0</td><td>2.248088e6</td><td>1.0</td></tr><tr><td>&quot;5%&quot;</td><td>null</td><td>171.0</td><td>110.0</td><td>113.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>289734.0</td><td>3.0</td><td>0.0</td><td>5.509581e6</td><td>1.0</td></tr><tr><td>&quot;10%&quot;</td><td>null</td><td>346.0</td><td>154.0</td><td>206.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>614327.0</td><td>9.0</td><td>0.0</td><td>1.0203882e7</td><td>1.0</td></tr><tr><td>&quot;25%&quot;</td><td>null</td><td>603.0</td><td>547.0</td><td>543.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>1.555552e6</td><td>72.0</td><td>0.0</td><td>2.6148531e7</td><td>1.0</td></tr><tr><td>&quot;50%&quot;</td><td>null</td><td>1120.0</td><td>1118.0</td><td>1118.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>3.063057e6</td><td>486.0</td><td>0.0</td><td>4.735673e7</td><td>1.0</td></tr><tr><td>&quot;75%&quot;</td><td>null</td><td>1640.0</td><td>1596.0</td><td>1597.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>4.583912e6</td><td>4800.0</td><td>0.0</td><td>7.3390181e7</td><td>1.0</td></tr><tr><td>&quot;90%&quot;</td><td>null</td><td>1902.0</td><td>1882.0</td><td>1894.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.400444e6</td><td>29588.0</td><td>0.0</td><td>8.8193589e7</td><td>1.0</td></tr><tr><td>&quot;95%&quot;</td><td>null</td><td>2002.0</td><td>1991.0</td><td>2004.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.688689e6</td><td>92829.0</td><td>0.0</td><td>9.3466387e7</td><td>1.0</td></tr><tr><td>&quot;97.5%&quot;</td><td>null</td><td>2050.0</td><td>2064.0</td><td>2070.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.852459e6</td><td>237652.0</td><td>0.0</td><td>9.5379464e7</td><td>1.0</td></tr><tr><td>&quot;99%&quot;</td><td>null</td><td>2059.0</td><td>2086.0</td><td>2091.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.929438e6</td><td>413576.0</td><td>1.0</td><td>9.7025965e7</td><td>1.0</td></tr><tr><td>&quot;max&quot;</td><td>&quot;[N-]=[N+]=NCCC…</td><td>2084.0</td><td>2109.0</td><td>2109.0</td><td>1.0</td><td>1.0</td><td>1.0</td><td>5.971682e6</td><td>500170.0</td><td>7.0</td><td>9.8415609e7</td><td>1.0</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (17, 13)\n",
       "┌─────┬─────┬─────┬────────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┐\n",
       "│ sta ┆ mol ┆ bb1 ┆ bb2    ┆ bb3   ┆ BRD4  ┆ HSA   ┆ sEH   ┆ scaff ┆ mol_p ┆ label ┆ ori_i ┆ subse │\n",
       "│ tis ┆ ecu ┆ --- ┆ ---    ┆ ---   ┆ ---   ┆ ---   ┆ ---   ┆ old_i ┆ er_sc ┆ ---   ┆ ndex  ┆ t     │\n",
       "│ tic ┆ le  ┆ f64 ┆ f64    ┆ f64   ┆ f64   ┆ f64   ┆ f64   ┆ dx    ┆ af    ┆ f64   ┆ ---   ┆ ---   │\n",
       "│ --- ┆ --- ┆     ┆        ┆       ┆       ┆       ┆       ┆ ---   ┆ ---   ┆       ┆ f64   ┆ f64   │\n",
       "│ str ┆ str ┆     ┆        ┆       ┆       ┆       ┆       ┆ f64   ┆ f64   ┆       ┆       ┆       │\n",
       "╞═════╪═════╪═════╪════════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╡\n",
       "│ cou ┆ 315 ┆ 3.1 ┆ 3.1579 ┆ 3.157 ┆ 3.157 ┆ 3.157 ┆ 3.157 ┆ 3.157 ┆ 3.157 ┆ 3.157 ┆ 3.157 ┆ 3.157 │\n",
       "│ nt  ┆ 794 ┆ 579 ┆ 445e7  ┆ 9445e ┆ 9445e ┆ 9445e ┆ 9445e ┆ 9445e ┆ 9445e ┆ 9445e ┆ 9445e ┆ 9445e │\n",
       "│     ┆ 45  ┆ 445 ┆        ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     │\n",
       "│     ┆     ┆ e7  ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ nul ┆ 0   ┆ 0.0 ┆ 0.0    ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   │\n",
       "│ l_c ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ oun ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ t   ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ mea ┆ nul ┆ 111 ┆ 1069.9 ┆ 1070. ┆ 0.004 ┆ 0.003 ┆ 0.006 ┆ 3.042 ┆ 18437 ┆ 0.032 ┆ 4.862 ┆ 0.994 │\n",
       "│ n   ┆ l   ┆ 9.7 ┆ 35063  ┆ 24005 ┆ 371   ┆ 866   ┆ 899   ┆ 4e6   ┆ .7002 ┆ 116   ┆ 0e7   ┆ 495   │\n",
       "│     ┆     ┆ 714 ┆        ┆       ┆       ┆       ┆       ┆       ┆ 56    ┆       ┆       ┆       │\n",
       "│     ┆     ┆ 36  ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ std ┆ nul ┆ 587 ┆ 616.06 ┆ 613.1 ┆ 0.065 ┆ 0.062 ┆ 0.082 ┆ 1.726 ┆ 65057 ┆ 0.306 ┆ 2.767 ┆ 0.073 │\n",
       "│     ┆ l   ┆ .45 ┆ 1992   ┆ 96835 ┆ 97    ┆ 06    ┆ 771   ┆ 1e6   ┆ .5183 ┆ 994   ┆ 9e7   ┆ 988   │\n",
       "│     ┆     ┆ 225 ┆        ┆       ┆       ┆       ┆       ┆       ┆ 35    ┆       ┆       ┆       │\n",
       "│ min ┆ C#C ┆ 7.0 ┆ 0.0    ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 1.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   │\n",
       "│     ┆ COc ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ 1cc ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(C ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ Nc2 ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ nc( ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ NC( ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ =N) ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ CCC ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ N)n ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(… ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ 1%  ┆ nul ┆ 36. ┆ 25.0   ┆ 20.0  ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 68630 ┆ 1.0   ┆ 0.0   ┆ 31579 ┆ 1.0   │\n",
       "│     ┆ l   ┆ 0   ┆        ┆       ┆       ┆       ┆       ┆ .0    ┆       ┆       ┆ 4.0   ┆       │\n",
       "│ 2.5 ┆ nul ┆ 76. ┆ 49.0   ┆ 46.0  ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 15817 ┆ 2.0   ┆ 0.0   ┆ 2.248 ┆ 1.0   │\n",
       "│ %   ┆ l   ┆ 0   ┆        ┆       ┆       ┆       ┆       ┆ 2.0   ┆       ┆       ┆ 088e6 ┆       │\n",
       "│ 5%  ┆ nul ┆ 171 ┆ 110.0  ┆ 113.0 ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 28973 ┆ 3.0   ┆ 0.0   ┆ 5.509 ┆ 1.0   │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 4.0   ┆       ┆       ┆ 581e6 ┆       │\n",
       "│ 10% ┆ nul ┆ 346 ┆ 154.0  ┆ 206.0 ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 61432 ┆ 9.0   ┆ 0.0   ┆ 1.020 ┆ 1.0   │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 7.0   ┆       ┆       ┆ 3882e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 25% ┆ nul ┆ 603 ┆ 547.0  ┆ 543.0 ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 1.555 ┆ 72.0  ┆ 0.0   ┆ 2.614 ┆ 1.0   │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 552e6 ┆       ┆       ┆ 8531e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 50% ┆ nul ┆ 112 ┆ 1118.0 ┆ 1118. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 3.063 ┆ 486.0 ┆ 0.0   ┆ 4.735 ┆ 1.0   │\n",
       "│     ┆ l   ┆ 0.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 057e6 ┆       ┆       ┆ 673e7 ┆       │\n",
       "│ 75% ┆ nul ┆ 164 ┆ 1596.0 ┆ 1597. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 4.583 ┆ 4800. ┆ 0.0   ┆ 7.339 ┆ 1.0   │\n",
       "│     ┆ l   ┆ 0.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 912e6 ┆ 0     ┆       ┆ 0181e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 90% ┆ nul ┆ 190 ┆ 1882.0 ┆ 1894. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.400 ┆ 29588 ┆ 0.0   ┆ 8.819 ┆ 1.0   │\n",
       "│     ┆ l   ┆ 2.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 444e6 ┆ .0    ┆       ┆ 3589e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 95% ┆ nul ┆ 200 ┆ 1991.0 ┆ 2004. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.688 ┆ 92829 ┆ 0.0   ┆ 9.346 ┆ 1.0   │\n",
       "│     ┆ l   ┆ 2.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 689e6 ┆ .0    ┆       ┆ 6387e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 97. ┆ nul ┆ 205 ┆ 2064.0 ┆ 2070. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.852 ┆ 23765 ┆ 0.0   ┆ 9.537 ┆ 1.0   │\n",
       "│ 5%  ┆ l   ┆ 0.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 459e6 ┆ 2.0   ┆       ┆ 9464e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 99% ┆ nul ┆ 205 ┆ 2086.0 ┆ 2091. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.929 ┆ 41357 ┆ 1.0   ┆ 9.702 ┆ 1.0   │\n",
       "│     ┆ l   ┆ 9.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 438e6 ┆ 6.0   ┆       ┆ 5965e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ max ┆ [N- ┆ 208 ┆ 2109.0 ┆ 2109. ┆ 1.0   ┆ 1.0   ┆ 1.0   ┆ 5.971 ┆ 50017 ┆ 7.0   ┆ 9.841 ┆ 1.0   │\n",
       "│     ┆ ]=[ ┆ 4.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 682e6 ┆ 0.0   ┆       ┆ 5609e ┆       │\n",
       "│     ┆ N+] ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│     ┆ =NC ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ CC[ ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ C@H ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ ](N ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c1n ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(N ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c2n ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ oc… ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "└─────┴─────┴─────┴────────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┘"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Stage 1 NON-SHARED Test set statistic:\n"
     ]
    },
    {
     "data": {
      "text/html": [
       "<div><style>\n",
       ".dataframe > thead > tr,\n",
       ".dataframe > tbody > tr {\n",
       "  text-align: right;\n",
       "  white-space: pre-wrap;\n",
       "}\n",
       "</style>\n",
       "<small>shape: (1, 12)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>subset</th></tr><tr><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td></tr></thead><tbody><tr><td>173831</td><td>33</td><td>92</td><td>103</td><td>2</td><td>2</td><td>2</td><td>29933</td><td>1460</td><td>6</td><td>173831</td><td>1</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (1, 12)\n",
       "┌──────────┬─────┬─────┬─────┬──────┬─────┬─────┬───────────┬──────────┬───────┬──────────┬────────┐\n",
       "│ molecule ┆ bb1 ┆ bb2 ┆ bb3 ┆ BRD4 ┆ HSA ┆ sEH ┆ scaffold_ ┆ mol_per_ ┆ label ┆ ori_inde ┆ subset │\n",
       "│ ---      ┆ --- ┆ --- ┆ --- ┆ ---  ┆ --- ┆ --- ┆ idx       ┆ scaf     ┆ ---   ┆ x        ┆ ---    │\n",
       "│ u32      ┆ u32 ┆ u32 ┆ u32 ┆ u32  ┆ u32 ┆ u32 ┆ ---       ┆ ---      ┆ u32   ┆ ---      ┆ u32    │\n",
       "│          ┆     ┆     ┆     ┆      ┆     ┆     ┆ u32       ┆ u32      ┆       ┆ u32      ┆        │\n",
       "╞══════════╪═════╪═════╪═════╪══════╪═════╪═════╪═══════════╪══════════╪═══════╪══════════╪════════╡\n",
       "│ 173831   ┆ 33  ┆ 92  ┆ 103 ┆ 2    ┆ 2   ┆ 2   ┆ 29933     ┆ 1460     ┆ 6     ┆ 173831   ┆ 1      │\n",
       "└──────────┴─────┴─────┴─────┴──────┴─────┴─────┴───────────┴──────────┴───────┴──────────┴────────┘"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
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       "}\n",
       "</style>\n",
       "<small>shape: (17, 13)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>statistic</th><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>subset</th></tr><tr><td>str</td><td>str</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td></tr></thead><tbody><tr><td>&quot;count&quot;</td><td>&quot;173831&quot;</td><td>173831.0</td><td>173831.0</td><td>173831.0</td><td>173831.0</td><td>173831.0</td><td>173831.0</td><td>173831.0</td><td>173831.0</td><td>173831.0</td><td>173831.0</td><td>173831.0</td></tr><tr><td>&quot;null_count&quot;</td><td>&quot;0&quot;</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td></tr><tr><td>&quot;mean&quot;</td><td>null</td><td>1193.623629</td><td>1046.8883</td><td>1144.719872</td><td>0.003291</td><td>0.003095</td><td>0.006196</td><td>3.1022e6</td><td>27788.718215</td><td>0.025548</td><td>4.7216e7</td><td>0.0</td></tr><tr><td>&quot;std&quot;</td><td>null</td><td>573.001427</td><td>624.412412</td><td>611.461461</td><td>0.057269</td><td>0.055546</td><td>0.078469</td><td>1.7318e6</td><td>81885.594977</td><td>0.270206</td><td>2.5784e7</td><td>0.0</td></tr><tr><td>&quot;min&quot;</td><td>&quot;C#CCOc1cccc(CN…</td><td>51.0</td><td>24.0</td><td>24.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>10.0</td><td>1.0</td><td>0.0</td><td>486.0</td><td>0.0</td></tr><tr><td>&quot;1%&quot;</td><td>null</td><td>51.0</td><td>24.0</td><td>28.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>73471.0</td><td>1.0</td><td>0.0</td><td>125117.0</td><td>0.0</td></tr><tr><td>&quot;2.5%&quot;</td><td>null</td><td>51.0</td><td>84.0</td><td>84.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>153758.0</td><td>2.0</td><td>0.0</td><td>289302.0</td><td>0.0</td></tr><tr><td>&quot;5%&quot;</td><td>null</td><td>171.0</td><td>120.0</td><td>135.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>280549.0</td><td>4.0</td><td>0.0</td><td>5.677406e6</td><td>0.0</td></tr><tr><td>&quot;10%&quot;</td><td>null</td><td>452.0</td><td>150.0</td><td>206.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>632475.0</td><td>12.0</td><td>0.0</td><td>1.2468804e7</td><td>0.0</td></tr><tr><td>&quot;25%&quot;</td><td>null</td><td>766.0</td><td>489.0</td><td>578.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>1.621649e6</td><td>87.0</td><td>0.0</td><td>2.8795947e7</td><td>0.0</td></tr><tr><td>&quot;50%&quot;</td><td>null</td><td>1211.0</td><td>1118.0</td><td>1352.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>3.160504e6</td><td>904.0</td><td>0.0</td><td>4.6689271e7</td><td>0.0</td></tr><tr><td>&quot;75%&quot;</td><td>null</td><td>1723.0</td><td>1596.0</td><td>1702.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>4.63275e6</td><td>8439.0</td><td>0.0</td><td>6.3802416e7</td><td>0.0</td></tr><tr><td>&quot;90%&quot;</td><td>null</td><td>1902.0</td><td>1856.0</td><td>1898.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.429146e6</td><td>61331.0</td><td>0.0</td><td>8.1948312e7</td><td>0.0</td></tr><tr><td>&quot;95%&quot;</td><td>null</td><td>1993.0</td><td>1909.0</td><td>1995.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.712952e6</td><td>224960.0</td><td>0.0</td><td>9.3461329e7</td><td>0.0</td></tr><tr><td>&quot;97.5%&quot;</td><td>null</td><td>2059.0</td><td>2064.0</td><td>2064.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.863476e6</td><td>334990.0</td><td>0.0</td><td>9.5222983e7</td><td>0.0</td></tr><tr><td>&quot;99%&quot;</td><td>null</td><td>2059.0</td><td>2070.0</td><td>2085.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.92751e6</td><td>413576.0</td><td>1.0</td><td>9.5382285e7</td><td>0.0</td></tr><tr><td>&quot;max&quot;</td><td>&quot;O=C1CCCN1c1ccc…</td><td>2059.0</td><td>2085.0</td><td>2085.0</td><td>1.0</td><td>1.0</td><td>1.0</td><td>5.971541e6</td><td>500170.0</td><td>5.0</td><td>9.5510096e7</td><td>0.0</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (17, 13)\n",
       "┌─────┬─────┬─────┬────────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┐\n",
       "│ sta ┆ mol ┆ bb1 ┆ bb2    ┆ bb3   ┆ BRD4  ┆ HSA   ┆ sEH   ┆ scaff ┆ mol_p ┆ label ┆ ori_i ┆ subse │\n",
       "│ tis ┆ ecu ┆ --- ┆ ---    ┆ ---   ┆ ---   ┆ ---   ┆ ---   ┆ old_i ┆ er_sc ┆ ---   ┆ ndex  ┆ t     │\n",
       "│ tic ┆ le  ┆ f64 ┆ f64    ┆ f64   ┆ f64   ┆ f64   ┆ f64   ┆ dx    ┆ af    ┆ f64   ┆ ---   ┆ ---   │\n",
       "│ --- ┆ --- ┆     ┆        ┆       ┆       ┆       ┆       ┆ ---   ┆ ---   ┆       ┆ f64   ┆ f64   │\n",
       "│ str ┆ str ┆     ┆        ┆       ┆       ┆       ┆       ┆ f64   ┆ f64   ┆       ┆       ┆       │\n",
       "╞═════╪═════╪═════╪════════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╡\n",
       "│ cou ┆ 173 ┆ 173 ┆ 173831 ┆ 17383 ┆ 17383 ┆ 17383 ┆ 17383 ┆ 17383 ┆ 17383 ┆ 17383 ┆ 17383 ┆ 17383 │\n",
       "│ nt  ┆ 831 ┆ 831 ┆ .0     ┆ 1.0   ┆ 1.0   ┆ 1.0   ┆ 1.0   ┆ 1.0   ┆ 1.0   ┆ 1.0   ┆ 1.0   ┆ 1.0   │\n",
       "│     ┆     ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ nul ┆ 0   ┆ 0.0 ┆ 0.0    ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   │\n",
       "│ l_c ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ oun ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ t   ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ mea ┆ nul ┆ 119 ┆ 1046.8 ┆ 1144. ┆ 0.003 ┆ 0.003 ┆ 0.006 ┆ 3.102 ┆ 27788 ┆ 0.025 ┆ 4.721 ┆ 0.0   │\n",
       "│ n   ┆ l   ┆ 3.6 ┆ 883    ┆ 71987 ┆ 291   ┆ 095   ┆ 196   ┆ 2e6   ┆ .7182 ┆ 548   ┆ 6e7   ┆       │\n",
       "│     ┆     ┆ 236 ┆        ┆ 2     ┆       ┆       ┆       ┆       ┆ 15    ┆       ┆       ┆       │\n",
       "│     ┆     ┆ 29  ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ std ┆ nul ┆ 573 ┆ 624.41 ┆ 611.4 ┆ 0.057 ┆ 0.055 ┆ 0.078 ┆ 1.731 ┆ 81885 ┆ 0.270 ┆ 2.578 ┆ 0.0   │\n",
       "│     ┆ l   ┆ .00 ┆ 2412   ┆ 61461 ┆ 269   ┆ 546   ┆ 469   ┆ 8e6   ┆ .5949 ┆ 206   ┆ 4e7   ┆       │\n",
       "│     ┆     ┆ 142 ┆        ┆       ┆       ┆       ┆       ┆       ┆ 77    ┆       ┆       ┆       │\n",
       "│     ┆     ┆ 7   ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ min ┆ C#C ┆ 51. ┆ 24.0   ┆ 24.0  ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 10.0  ┆ 1.0   ┆ 0.0   ┆ 486.0 ┆ 0.0   │\n",
       "│     ┆ COc ┆ 0   ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ 1cc ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ cc( ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ CNc ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ 2nc ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ (NC ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ C(= ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ C)C ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ l)n ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(… ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ 1%  ┆ nul ┆ 51. ┆ 24.0   ┆ 28.0  ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 73471 ┆ 1.0   ┆ 0.0   ┆ 12511 ┆ 0.0   │\n",
       "│     ┆ l   ┆ 0   ┆        ┆       ┆       ┆       ┆       ┆ .0    ┆       ┆       ┆ 7.0   ┆       │\n",
       "│ 2.5 ┆ nul ┆ 51. ┆ 84.0   ┆ 84.0  ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 15375 ┆ 2.0   ┆ 0.0   ┆ 28930 ┆ 0.0   │\n",
       "│ %   ┆ l   ┆ 0   ┆        ┆       ┆       ┆       ┆       ┆ 8.0   ┆       ┆       ┆ 2.0   ┆       │\n",
       "│ 5%  ┆ nul ┆ 171 ┆ 120.0  ┆ 135.0 ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 28054 ┆ 4.0   ┆ 0.0   ┆ 5.677 ┆ 0.0   │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 9.0   ┆       ┆       ┆ 406e6 ┆       │\n",
       "│ 10% ┆ nul ┆ 452 ┆ 150.0  ┆ 206.0 ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 63247 ┆ 12.0  ┆ 0.0   ┆ 1.246 ┆ 0.0   │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 5.0   ┆       ┆       ┆ 8804e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 25% ┆ nul ┆ 766 ┆ 489.0  ┆ 578.0 ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 1.621 ┆ 87.0  ┆ 0.0   ┆ 2.879 ┆ 0.0   │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 649e6 ┆       ┆       ┆ 5947e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 50% ┆ nul ┆ 121 ┆ 1118.0 ┆ 1352. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 3.160 ┆ 904.0 ┆ 0.0   ┆ 4.668 ┆ 0.0   │\n",
       "│     ┆ l   ┆ 1.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 504e6 ┆       ┆       ┆ 9271e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 75% ┆ nul ┆ 172 ┆ 1596.0 ┆ 1702. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 4.632 ┆ 8439. ┆ 0.0   ┆ 6.380 ┆ 0.0   │\n",
       "│     ┆ l   ┆ 3.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 75e6  ┆ 0     ┆       ┆ 2416e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 90% ┆ nul ┆ 190 ┆ 1856.0 ┆ 1898. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.429 ┆ 61331 ┆ 0.0   ┆ 8.194 ┆ 0.0   │\n",
       "│     ┆ l   ┆ 2.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 146e6 ┆ .0    ┆       ┆ 8312e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 95% ┆ nul ┆ 199 ┆ 1909.0 ┆ 1995. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.712 ┆ 22496 ┆ 0.0   ┆ 9.346 ┆ 0.0   │\n",
       "│     ┆ l   ┆ 3.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 952e6 ┆ 0.0   ┆       ┆ 1329e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 97. ┆ nul ┆ 205 ┆ 2064.0 ┆ 2064. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.863 ┆ 33499 ┆ 0.0   ┆ 9.522 ┆ 0.0   │\n",
       "│ 5%  ┆ l   ┆ 9.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 476e6 ┆ 0.0   ┆       ┆ 2983e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 99% ┆ nul ┆ 205 ┆ 2070.0 ┆ 2085. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.927 ┆ 41357 ┆ 1.0   ┆ 9.538 ┆ 0.0   │\n",
       "│     ┆ l   ┆ 9.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 51e6  ┆ 6.0   ┆       ┆ 2285e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ max ┆ O=C ┆ 205 ┆ 2085.0 ┆ 2085. ┆ 1.0   ┆ 1.0   ┆ 1.0   ┆ 5.971 ┆ 50017 ┆ 5.0   ┆ 9.551 ┆ 0.0   │\n",
       "│     ┆ 1CC ┆ 9.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 541e6 ┆ 0.0   ┆       ┆ 0096e ┆       │\n",
       "│     ┆ CN1 ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│     ┆ c1c ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ cc( ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ Nc2 ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ nc( ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ Nc3 ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ noc ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ 4cc ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(… ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "└─────┴─────┴─────┴────────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┘"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Stage 1 Train set statistic:\n"
     ]
    },
    {
     "data": {
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       "<div><style>\n",
       ".dataframe > thead > tr,\n",
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       "</style>\n",
       "<small>shape: (1, 12)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>subset</th></tr><tr><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td></tr></thead><tbody><tr><td>66836165</td><td>238</td><td>601</td><td>769</td><td>2</td><td>2</td><td>2</td><td>4366332</td><td>2388</td><td>8</td><td>66836165</td><td>1</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (1, 12)\n",
       "┌──────────┬─────┬─────┬─────┬──────┬─────┬─────┬───────────┬──────────┬───────┬──────────┬────────┐\n",
       "│ molecule ┆ bb1 ┆ bb2 ┆ bb3 ┆ BRD4 ┆ HSA ┆ sEH ┆ scaffold_ ┆ mol_per_ ┆ label ┆ ori_inde ┆ subset │\n",
       "│ ---      ┆ --- ┆ --- ┆ --- ┆ ---  ┆ --- ┆ --- ┆ idx       ┆ scaf     ┆ ---   ┆ x        ┆ ---    │\n",
       "│ u32      ┆ u32 ┆ u32 ┆ u32 ┆ u32  ┆ u32 ┆ u32 ┆ ---       ┆ ---      ┆ u32   ┆ ---      ┆ u32    │\n",
       "│          ┆     ┆     ┆     ┆      ┆     ┆     ┆ u32       ┆ u32      ┆       ┆ u32      ┆        │\n",
       "╞══════════╪═════╪═════╪═════╪══════╪═════╪═════╪═══════════╪══════════╪═══════╪══════════╪════════╡\n",
       "│ 66836165 ┆ 238 ┆ 601 ┆ 769 ┆ 2    ┆ 2   ┆ 2   ┆ 4366332   ┆ 2388     ┆ 8     ┆ 66836165 ┆ 1      │\n",
       "└──────────┴─────┴─────┴─────┴──────┴─────┴─────┴───────────┴──────────┴───────┴──────────┴────────┘"
      ]
     },
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     "output_type": "display_data"
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    {
     "data": {
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       "}\n",
       "</style>\n",
       "<small>shape: (17, 13)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>statistic</th><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>subset</th></tr><tr><td>str</td><td>str</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td></tr></thead><tbody><tr><td>&quot;count&quot;</td><td>&quot;66836165&quot;</td><td>6.6836165e7</td><td>6.6836165e7</td><td>6.6836165e7</td><td>6.6836165e7</td><td>6.6836165e7</td><td>6.6836165e7</td><td>6.6836165e7</td><td>6.6836165e7</td><td>6.6836165e7</td><td>6.6836165e7</td><td>6.6836165e7</td></tr><tr><td>&quot;null_count&quot;</td><td>&quot;0&quot;</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td></tr><tr><td>&quot;mean&quot;</td><td>null</td><td>1074.40254</td><td>1079.389182</td><td>1033.020908</td><td>0.004772</td><td>0.004284</td><td>0.007581</td><td>3.0227e6</td><td>14094.078724</td><td>0.035236</td><td>4.9486e7</td><td>255.0</td></tr><tr><td>&quot;std&quot;</td><td>null</td><td>591.520265</td><td>609.722111</td><td>610.55442</td><td>0.068913</td><td>0.06531</td><td>0.086738</td><td>1.7247e6</td><td>55789.476605</td><td>0.321417</td><td>2.8745e7</td><td>0.0</td></tr><tr><td>&quot;min&quot;</td><td>&quot;C#CCOc1ccc(CNc…</td><td>7.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>2.0</td><td>1.0</td><td>0.0</td><td>363110.0</td><td>255.0</td></tr><tr><td>&quot;1%&quot;</td><td>null</td><td>21.0</td><td>26.0</td><td>15.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>63746.0</td><td>1.0</td><td>0.0</td><td>1.227687e6</td><td>255.0</td></tr><tr><td>&quot;2.5%&quot;</td><td>null</td><td>76.0</td><td>45.0</td><td>44.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>155521.0</td><td>1.0</td><td>0.0</td><td>2.523805e6</td><td>255.0</td></tr><tr><td>&quot;5%&quot;</td><td>null</td><td>141.0</td><td>90.0</td><td>98.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>286393.0</td><td>3.0</td><td>0.0</td><td>4.686832e6</td><td>255.0</td></tr><tr><td>&quot;10%&quot;</td><td>null</td><td>273.0</td><td>158.0</td><td>205.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>606739.0</td><td>8.0</td><td>0.0</td><td>9.73567e6</td><td>255.0</td></tr><tr><td>&quot;25%&quot;</td><td>null</td><td>557.0</td><td>586.0</td><td>505.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>1.541764e6</td><td>48.0</td><td>0.0</td><td>2.3786674e7</td><td>255.0</td></tr><tr><td>&quot;50%&quot;</td><td>null</td><td>1066.0</td><td>1110.0</td><td>1033.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>3.022379e6</td><td>348.0</td><td>0.0</td><td>5.0114993e7</td><td>255.0</td></tr><tr><td>&quot;75%&quot;</td><td>null</td><td>1600.0</td><td>1580.0</td><td>1541.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>4.551453e6</td><td>3657.0</td><td>0.0</td><td>7.4628143e7</td><td>255.0</td></tr><tr><td>&quot;90%&quot;</td><td>null</td><td>1922.0</td><td>1917.0</td><td>1890.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.387334e6</td><td>18348.0</td><td>0.0</td><td>8.8681053e7</td><td>255.0</td></tr><tr><td>&quot;95%&quot;</td><td>null</td><td>2013.0</td><td>2010.0</td><td>2012.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.683964e6</td><td>63850.0</td><td>0.0</td><td>9.3732518e7</td><td>255.0</td></tr><tr><td>&quot;97.5%&quot;</td><td>null</td><td>2050.0</td><td>2066.0</td><td>2076.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.841672e6</td><td>176859.0</td><td>0.0</td><td>9.6255665e7</td><td>255.0</td></tr><tr><td>&quot;99%&quot;</td><td>null</td><td>2061.0</td><td>2092.0</td><td>2096.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.928688e6</td><td>334990.0</td><td>1.0</td><td>9.7548541e7</td><td>255.0</td></tr><tr><td>&quot;max&quot;</td><td>&quot;[N-]=[N+]=NCCC…</td><td>2084.0</td><td>2109.0</td><td>2109.0</td><td>1.0</td><td>1.0</td><td>1.0</td><td>5.971684e6</td><td>500170.0</td><td>7.0</td><td>9.8414971e7</td><td>255.0</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (17, 13)\n",
       "┌─────┬─────┬─────┬────────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┐\n",
       "│ sta ┆ mol ┆ bb1 ┆ bb2    ┆ bb3   ┆ BRD4  ┆ HSA   ┆ sEH   ┆ scaff ┆ mol_p ┆ label ┆ ori_i ┆ subse │\n",
       "│ tis ┆ ecu ┆ --- ┆ ---    ┆ ---   ┆ ---   ┆ ---   ┆ ---   ┆ old_i ┆ er_sc ┆ ---   ┆ ndex  ┆ t     │\n",
       "│ tic ┆ le  ┆ f64 ┆ f64    ┆ f64   ┆ f64   ┆ f64   ┆ f64   ┆ dx    ┆ af    ┆ f64   ┆ ---   ┆ ---   │\n",
       "│ --- ┆ --- ┆     ┆        ┆       ┆       ┆       ┆       ┆ ---   ┆ ---   ┆       ┆ f64   ┆ f64   │\n",
       "│ str ┆ str ┆     ┆        ┆       ┆       ┆       ┆       ┆ f64   ┆ f64   ┆       ┆       ┆       │\n",
       "╞═════╪═════╪═════╪════════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╡\n",
       "│ cou ┆ 668 ┆ 6.6 ┆ 6.6836 ┆ 6.683 ┆ 6.683 ┆ 6.683 ┆ 6.683 ┆ 6.683 ┆ 6.683 ┆ 6.683 ┆ 6.683 ┆ 6.683 │\n",
       "│ nt  ┆ 361 ┆ 836 ┆ 165e7  ┆ 6165e ┆ 6165e ┆ 6165e ┆ 6165e ┆ 6165e ┆ 6165e ┆ 6165e ┆ 6165e ┆ 6165e │\n",
       "│     ┆ 65  ┆ 165 ┆        ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     │\n",
       "│     ┆     ┆ e7  ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ nul ┆ 0   ┆ 0.0 ┆ 0.0    ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   │\n",
       "│ l_c ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ oun ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ t   ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ mea ┆ nul ┆ 107 ┆ 1079.3 ┆ 1033. ┆ 0.004 ┆ 0.004 ┆ 0.007 ┆ 3.022 ┆ 14094 ┆ 0.035 ┆ 4.948 ┆ 255.0 │\n",
       "│ n   ┆ l   ┆ 4.4 ┆ 89182  ┆ 02090 ┆ 772   ┆ 284   ┆ 581   ┆ 7e6   ┆ .0787 ┆ 236   ┆ 6e7   ┆       │\n",
       "│     ┆     ┆ 025 ┆        ┆ 8     ┆       ┆       ┆       ┆       ┆ 24    ┆       ┆       ┆       │\n",
       "│     ┆     ┆ 4   ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ std ┆ nul ┆ 591 ┆ 609.72 ┆ 610.5 ┆ 0.068 ┆ 0.065 ┆ 0.086 ┆ 1.724 ┆ 55789 ┆ 0.321 ┆ 2.874 ┆ 0.0   │\n",
       "│     ┆ l   ┆ .52 ┆ 2111   ┆ 5442  ┆ 913   ┆ 31    ┆ 738   ┆ 7e6   ┆ .4766 ┆ 417   ┆ 5e7   ┆       │\n",
       "│     ┆     ┆ 026 ┆        ┆       ┆       ┆       ┆       ┆       ┆ 05    ┆       ┆       ┆       │\n",
       "│     ┆     ┆ 5   ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ min ┆ C#C ┆ 7.0 ┆ 0.0    ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 2.0   ┆ 1.0   ┆ 0.0   ┆ 36311 ┆ 255.0 │\n",
       "│     ┆ COc ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 0.0   ┆       │\n",
       "│     ┆ 1cc ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(C ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ Nc2 ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ nc( ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ NC( ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ =N) ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ CCC ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ N)n ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(… ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ 1%  ┆ nul ┆ 21. ┆ 26.0   ┆ 15.0  ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 63746 ┆ 1.0   ┆ 0.0   ┆ 1.227 ┆ 255.0 │\n",
       "│     ┆ l   ┆ 0   ┆        ┆       ┆       ┆       ┆       ┆ .0    ┆       ┆       ┆ 687e6 ┆       │\n",
       "│ 2.5 ┆ nul ┆ 76. ┆ 45.0   ┆ 44.0  ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 15552 ┆ 1.0   ┆ 0.0   ┆ 2.523 ┆ 255.0 │\n",
       "│ %   ┆ l   ┆ 0   ┆        ┆       ┆       ┆       ┆       ┆ 1.0   ┆       ┆       ┆ 805e6 ┆       │\n",
       "│ 5%  ┆ nul ┆ 141 ┆ 90.0   ┆ 98.0  ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 28639 ┆ 3.0   ┆ 0.0   ┆ 4.686 ┆ 255.0 │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 3.0   ┆       ┆       ┆ 832e6 ┆       │\n",
       "│ 10% ┆ nul ┆ 273 ┆ 158.0  ┆ 205.0 ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 60673 ┆ 8.0   ┆ 0.0   ┆ 9.735 ┆ 255.0 │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 9.0   ┆       ┆       ┆ 67e6  ┆       │\n",
       "│ 25% ┆ nul ┆ 557 ┆ 586.0  ┆ 505.0 ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 1.541 ┆ 48.0  ┆ 0.0   ┆ 2.378 ┆ 255.0 │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 764e6 ┆       ┆       ┆ 6674e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 50% ┆ nul ┆ 106 ┆ 1110.0 ┆ 1033. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 3.022 ┆ 348.0 ┆ 0.0   ┆ 5.011 ┆ 255.0 │\n",
       "│     ┆ l   ┆ 6.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 379e6 ┆       ┆       ┆ 4993e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 75% ┆ nul ┆ 160 ┆ 1580.0 ┆ 1541. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 4.551 ┆ 3657. ┆ 0.0   ┆ 7.462 ┆ 255.0 │\n",
       "│     ┆ l   ┆ 0.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 453e6 ┆ 0     ┆       ┆ 8143e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 90% ┆ nul ┆ 192 ┆ 1917.0 ┆ 1890. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.387 ┆ 18348 ┆ 0.0   ┆ 8.868 ┆ 255.0 │\n",
       "│     ┆ l   ┆ 2.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 334e6 ┆ .0    ┆       ┆ 1053e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 95% ┆ nul ┆ 201 ┆ 2010.0 ┆ 2012. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.683 ┆ 63850 ┆ 0.0   ┆ 9.373 ┆ 255.0 │\n",
       "│     ┆ l   ┆ 3.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 964e6 ┆ .0    ┆       ┆ 2518e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 97. ┆ nul ┆ 205 ┆ 2066.0 ┆ 2076. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.841 ┆ 17685 ┆ 0.0   ┆ 9.625 ┆ 255.0 │\n",
       "│ 5%  ┆ l   ┆ 0.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 672e6 ┆ 9.0   ┆       ┆ 5665e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 99% ┆ nul ┆ 206 ┆ 2092.0 ┆ 2096. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.928 ┆ 33499 ┆ 1.0   ┆ 9.754 ┆ 255.0 │\n",
       "│     ┆ l   ┆ 1.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 688e6 ┆ 0.0   ┆       ┆ 8541e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ max ┆ [N- ┆ 208 ┆ 2109.0 ┆ 2109. ┆ 1.0   ┆ 1.0   ┆ 1.0   ┆ 5.971 ┆ 50017 ┆ 7.0   ┆ 9.841 ┆ 255.0 │\n",
       "│     ┆ ]=[ ┆ 4.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 684e6 ┆ 0.0   ┆       ┆ 4971e ┆       │\n",
       "│     ┆ N+] ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│     ┆ =NC ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ CC[ ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ C@H ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ ](N ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c1n ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(N ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c2n ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ nn… ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "└─────┴─────┴─────┴────────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┘"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "##### STAGE 2 #####\n",
      "Number of folds: 1004\n",
      "Fold 0:\n",
      "Fold train/test size: 54358658 54197\n",
      "Stage 2 Test set statistic:\n"
     ]
    },
    {
     "data": {
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       "<div><style>\n",
       ".dataframe > thead > tr,\n",
       ".dataframe > tbody > tr {\n",
       "  text-align: right;\n",
       "  white-space: pre-wrap;\n",
       "}\n",
       "</style>\n",
       "<small>shape: (1, 12)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>subset</th></tr><tr><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td></tr></thead><tbody><tr><td>54197</td><td>238</td><td>601</td><td>748</td><td>2</td><td>2</td><td>2</td><td>4348</td><td>131</td><td>5</td><td>54197</td><td>1</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (1, 12)\n",
       "┌──────────┬─────┬─────┬─────┬──────┬─────┬─────┬───────────┬──────────┬───────┬──────────┬────────┐\n",
       "│ molecule ┆ bb1 ┆ bb2 ┆ bb3 ┆ BRD4 ┆ HSA ┆ sEH ┆ scaffold_ ┆ mol_per_ ┆ label ┆ ori_inde ┆ subset │\n",
       "│ ---      ┆ --- ┆ --- ┆ --- ┆ ---  ┆ --- ┆ --- ┆ idx       ┆ scaf     ┆ ---   ┆ x        ┆ ---    │\n",
       "│ u32      ┆ u32 ┆ u32 ┆ u32 ┆ u32  ┆ u32 ┆ u32 ┆ ---       ┆ ---      ┆ u32   ┆ ---      ┆ u32    │\n",
       "│          ┆     ┆     ┆     ┆      ┆     ┆     ┆ u32       ┆ u32      ┆       ┆ u32      ┆        │\n",
       "╞══════════╪═════╪═════╪═════╪══════╪═════╪═════╪═══════════╪══════════╪═══════╪══════════╪════════╡\n",
       "│ 54197    ┆ 238 ┆ 601 ┆ 748 ┆ 2    ┆ 2   ┆ 2   ┆ 4348      ┆ 131      ┆ 5     ┆ 54197    ┆ 1      │\n",
       "└──────────┴─────┴─────┴─────┴──────┴─────┴─────┴───────────┴──────────┴───────┴──────────┴────────┘"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
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       "}\n",
       "</style>\n",
       "<small>shape: (17, 13)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>statistic</th><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>subset</th></tr><tr><td>str</td><td>str</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td></tr></thead><tbody><tr><td>&quot;count&quot;</td><td>&quot;54197&quot;</td><td>54197.0</td><td>54197.0</td><td>54197.0</td><td>54197.0</td><td>54197.0</td><td>54197.0</td><td>54197.0</td><td>54197.0</td><td>54197.0</td><td>54197.0</td><td>54197.0</td></tr><tr><td>&quot;null_count&quot;</td><td>&quot;0&quot;</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td></tr><tr><td>&quot;mean&quot;</td><td>null</td><td>1061.666365</td><td>1148.025887</td><td>1031.076646</td><td>0.004318</td><td>0.005074</td><td>0.00738</td><td>3.0355e6</td><td>1029.549403</td><td>0.034799</td><td>5.0439e7</td><td>2.0</td></tr><tr><td>&quot;std&quot;</td><td>null</td><td>595.176041</td><td>600.693238</td><td>591.07644</td><td>0.065567</td><td>0.071052</td><td>0.085593</td><td>1.5086e6</td><td>1831.526517</td><td>0.313378</td><td>2.9322e7</td><td>0.0</td></tr><tr><td>&quot;min&quot;</td><td>&quot;C#CCOc1ccc(CNc…</td><td>7.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>13.0</td><td>1.0</td><td>0.0</td><td>366076.0</td><td>2.0</td></tr><tr><td>&quot;1%&quot;</td><td>null</td><td>21.0</td><td>26.0</td><td>9.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>58419.0</td><td>1.0</td><td>0.0</td><td>1.238994e6</td><td>2.0</td></tr><tr><td>&quot;2.5%&quot;</td><td>null</td><td>104.0</td><td>46.0</td><td>34.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>242757.0</td><td>1.0</td><td>0.0</td><td>2.597074e6</td><td>2.0</td></tr><tr><td>&quot;5%&quot;</td><td>null</td><td>138.0</td><td>100.0</td><td>81.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>483967.0</td><td>2.0</td><td>0.0</td><td>4.730653e6</td><td>2.0</td></tr><tr><td>&quot;10%&quot;</td><td>null</td><td>262.0</td><td>249.0</td><td>215.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>900559.0</td><td>5.0</td><td>0.0</td><td>1.0396856e7</td><td>2.0</td></tr><tr><td>&quot;25%&quot;</td><td>null</td><td>554.0</td><td>718.0</td><td>579.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>2.018678e6</td><td>39.0</td><td>0.0</td><td>2.4830186e7</td><td>2.0</td></tr><tr><td>&quot;50%&quot;</td><td>null</td><td>1026.0</td><td>1190.0</td><td>1065.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>3.033146e6</td><td>174.0</td><td>0.0</td><td>4.8839434e7</td><td>2.0</td></tr><tr><td>&quot;75%&quot;</td><td>null</td><td>1591.0</td><td>1668.0</td><td>1479.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>4.220937e6</td><td>920.0</td><td>0.0</td><td>7.8136044e7</td><td>2.0</td></tr><tr><td>&quot;90%&quot;</td><td>null</td><td>1893.0</td><td>1943.0</td><td>1869.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>4.956549e6</td><td>4453.0</td><td>0.0</td><td>8.9954631e7</td><td>2.0</td></tr><tr><td>&quot;95%&quot;</td><td>null</td><td>2011.0</td><td>1998.0</td><td>2005.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.583354e6</td><td>6052.0</td><td>0.0</td><td>9.4104523e7</td><td>2.0</td></tr><tr><td>&quot;97.5%&quot;</td><td>null</td><td>2042.0</td><td>2033.0</td><td>2067.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.817564e6</td><td>6052.0</td><td>0.0</td><td>9.6406734e7</td><td>2.0</td></tr><tr><td>&quot;99%&quot;</td><td>null</td><td>2061.0</td><td>2086.0</td><td>2096.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.903031e6</td><td>6052.0</td><td>1.0</td><td>9.7499085e7</td><td>2.0</td></tr><tr><td>&quot;max&quot;</td><td>&quot;[N-]=[N+]=NCCC…</td><td>2084.0</td><td>2109.0</td><td>2109.0</td><td>1.0</td><td>1.0</td><td>1.0</td><td>5.971485e6</td><td>6052.0</td><td>4.0</td><td>9.8414887e7</td><td>2.0</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (17, 13)\n",
       "┌─────┬─────┬─────┬────────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┐\n",
       "│ sta ┆ mol ┆ bb1 ┆ bb2    ┆ bb3   ┆ BRD4  ┆ HSA   ┆ sEH   ┆ scaff ┆ mol_p ┆ label ┆ ori_i ┆ subse │\n",
       "│ tis ┆ ecu ┆ --- ┆ ---    ┆ ---   ┆ ---   ┆ ---   ┆ ---   ┆ old_i ┆ er_sc ┆ ---   ┆ ndex  ┆ t     │\n",
       "│ tic ┆ le  ┆ f64 ┆ f64    ┆ f64   ┆ f64   ┆ f64   ┆ f64   ┆ dx    ┆ af    ┆ f64   ┆ ---   ┆ ---   │\n",
       "│ --- ┆ --- ┆     ┆        ┆       ┆       ┆       ┆       ┆ ---   ┆ ---   ┆       ┆ f64   ┆ f64   │\n",
       "│ str ┆ str ┆     ┆        ┆       ┆       ┆       ┆       ┆ f64   ┆ f64   ┆       ┆       ┆       │\n",
       "╞═════╪═════╪═════╪════════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╡\n",
       "│ cou ┆ 541 ┆ 541 ┆ 54197. ┆ 54197 ┆ 54197 ┆ 54197 ┆ 54197 ┆ 54197 ┆ 54197 ┆ 54197 ┆ 54197 ┆ 54197 │\n",
       "│ nt  ┆ 97  ┆ 97. ┆ 0      ┆ .0    ┆ .0    ┆ .0    ┆ .0    ┆ .0    ┆ .0    ┆ .0    ┆ .0    ┆ .0    │\n",
       "│     ┆     ┆ 0   ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ nul ┆ 0   ┆ 0.0 ┆ 0.0    ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   │\n",
       "│ l_c ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ oun ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ t   ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ mea ┆ nul ┆ 106 ┆ 1148.0 ┆ 1031. ┆ 0.004 ┆ 0.005 ┆ 0.007 ┆ 3.035 ┆ 1029. ┆ 0.034 ┆ 5.043 ┆ 2.0   │\n",
       "│ n   ┆ l   ┆ 1.6 ┆ 25887  ┆ 07664 ┆ 318   ┆ 074   ┆ 38    ┆ 5e6   ┆ 54940 ┆ 799   ┆ 9e7   ┆       │\n",
       "│     ┆     ┆ 663 ┆        ┆ 6     ┆       ┆       ┆       ┆       ┆ 3     ┆       ┆       ┆       │\n",
       "│     ┆     ┆ 65  ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ std ┆ nul ┆ 595 ┆ 600.69 ┆ 591.0 ┆ 0.065 ┆ 0.071 ┆ 0.085 ┆ 1.508 ┆ 1831. ┆ 0.313 ┆ 2.932 ┆ 0.0   │\n",
       "│     ┆ l   ┆ .17 ┆ 3238   ┆ 7644  ┆ 567   ┆ 052   ┆ 593   ┆ 6e6   ┆ 52651 ┆ 378   ┆ 2e7   ┆       │\n",
       "│     ┆     ┆ 604 ┆        ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       ┆       ┆       │\n",
       "│     ┆     ┆ 1   ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ min ┆ C#C ┆ 7.0 ┆ 0.0    ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 13.0  ┆ 1.0   ┆ 0.0   ┆ 36607 ┆ 2.0   │\n",
       "│     ┆ COc ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 6.0   ┆       │\n",
       "│     ┆ 1cc ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(C ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ Nc2 ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ nc( ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ NCC ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ (C) ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ Sc3 ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ ccc ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ cc… ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ 1%  ┆ nul ┆ 21. ┆ 26.0   ┆ 9.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 58419 ┆ 1.0   ┆ 0.0   ┆ 1.238 ┆ 2.0   │\n",
       "│     ┆ l   ┆ 0   ┆        ┆       ┆       ┆       ┆       ┆ .0    ┆       ┆       ┆ 994e6 ┆       │\n",
       "│ 2.5 ┆ nul ┆ 104 ┆ 46.0   ┆ 34.0  ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 24275 ┆ 1.0   ┆ 0.0   ┆ 2.597 ┆ 2.0   │\n",
       "│ %   ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 7.0   ┆       ┆       ┆ 074e6 ┆       │\n",
       "│ 5%  ┆ nul ┆ 138 ┆ 100.0  ┆ 81.0  ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 48396 ┆ 2.0   ┆ 0.0   ┆ 4.730 ┆ 2.0   │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 7.0   ┆       ┆       ┆ 653e6 ┆       │\n",
       "│ 10% ┆ nul ┆ 262 ┆ 249.0  ┆ 215.0 ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 90055 ┆ 5.0   ┆ 0.0   ┆ 1.039 ┆ 2.0   │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 9.0   ┆       ┆       ┆ 6856e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 25% ┆ nul ┆ 554 ┆ 718.0  ┆ 579.0 ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 2.018 ┆ 39.0  ┆ 0.0   ┆ 2.483 ┆ 2.0   │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 678e6 ┆       ┆       ┆ 0186e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 50% ┆ nul ┆ 102 ┆ 1190.0 ┆ 1065. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 3.033 ┆ 174.0 ┆ 0.0   ┆ 4.883 ┆ 2.0   │\n",
       "│     ┆ l   ┆ 6.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 146e6 ┆       ┆       ┆ 9434e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 75% ┆ nul ┆ 159 ┆ 1668.0 ┆ 1479. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 4.220 ┆ 920.0 ┆ 0.0   ┆ 7.813 ┆ 2.0   │\n",
       "│     ┆ l   ┆ 1.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 937e6 ┆       ┆       ┆ 6044e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 90% ┆ nul ┆ 189 ┆ 1943.0 ┆ 1869. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 4.956 ┆ 4453. ┆ 0.0   ┆ 8.995 ┆ 2.0   │\n",
       "│     ┆ l   ┆ 3.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 549e6 ┆ 0     ┆       ┆ 4631e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 95% ┆ nul ┆ 201 ┆ 1998.0 ┆ 2005. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.583 ┆ 6052. ┆ 0.0   ┆ 9.410 ┆ 2.0   │\n",
       "│     ┆ l   ┆ 1.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 354e6 ┆ 0     ┆       ┆ 4523e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 97. ┆ nul ┆ 204 ┆ 2033.0 ┆ 2067. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.817 ┆ 6052. ┆ 0.0   ┆ 9.640 ┆ 2.0   │\n",
       "│ 5%  ┆ l   ┆ 2.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 564e6 ┆ 0     ┆       ┆ 6734e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 99% ┆ nul ┆ 206 ┆ 2086.0 ┆ 2096. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.903 ┆ 6052. ┆ 1.0   ┆ 9.749 ┆ 2.0   │\n",
       "│     ┆ l   ┆ 1.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 031e6 ┆ 0     ┆       ┆ 9085e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ max ┆ [N- ┆ 208 ┆ 2109.0 ┆ 2109. ┆ 1.0   ┆ 1.0   ┆ 1.0   ┆ 5.971 ┆ 6052. ┆ 4.0   ┆ 9.841 ┆ 2.0   │\n",
       "│     ┆ ]=[ ┆ 4.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 485e6 ┆ 0     ┆       ┆ 4887e ┆       │\n",
       "│     ┆ N+] ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│     ┆ =NC ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ CC[ ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ C@H ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ ](N ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c1n ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(N ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c2c ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ cc… ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "└─────┴─────┴─────┴────────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┘"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Stage 2 Train set statistic:\n"
     ]
    },
    {
     "data": {
      "text/html": [
       "<div><style>\n",
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       "</style>\n",
       "<small>shape: (1, 13)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>subset</th><th>index</th></tr><tr><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td></tr></thead><tbody><tr><td>66781968</td><td>238</td><td>601</td><td>769</td><td>2</td><td>2</td><td>2</td><td>4361984</td><td>2387</td><td>8</td><td>66781968</td><td>1</td><td>66781968</td></tr></tbody></table></div>"
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      "text/plain": [
       "shape: (1, 13)\n",
       "┌────────┬─────┬─────┬─────┬──────┬─────┬─────┬────────┬────────┬───────┬────────┬────────┬────────┐\n",
       "│ molecu ┆ bb1 ┆ bb2 ┆ bb3 ┆ BRD4 ┆ HSA ┆ sEH ┆ scaffo ┆ mol_pe ┆ label ┆ ori_in ┆ subset ┆ index  │\n",
       "│ le     ┆ --- ┆ --- ┆ --- ┆ ---  ┆ --- ┆ --- ┆ ld_idx ┆ r_scaf ┆ ---   ┆ dex    ┆ ---    ┆ ---    │\n",
       "│ ---    ┆ u32 ┆ u32 ┆ u32 ┆ u32  ┆ u32 ┆ u32 ┆ ---    ┆ ---    ┆ u32   ┆ ---    ┆ u32    ┆ u32    │\n",
       "│ u32    ┆     ┆     ┆     ┆      ┆     ┆     ┆ u32    ┆ u32    ┆       ┆ u32    ┆        ┆        │\n",
       "╞════════╪═════╪═════╪═════╪══════╪═════╪═════╪════════╪════════╪═══════╪════════╪════════╪════════╡\n",
       "│ 667819 ┆ 238 ┆ 601 ┆ 769 ┆ 2    ┆ 2   ┆ 2   ┆ 436198 ┆ 2387   ┆ 8     ┆ 667819 ┆ 1      ┆ 667819 │\n",
       "│ 68     ┆     ┆     ┆     ┆      ┆     ┆     ┆ 4      ┆        ┆       ┆ 68     ┆        ┆ 68     │\n",
       "└────────┴─────┴─────┴─────┴──────┴─────┴─────┴────────┴────────┴───────┴────────┴────────┴────────┘"
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     "data": {
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       "}\n",
       "</style>\n",
       "<small>shape: (17, 14)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>statistic</th><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>subset</th><th>index</th></tr><tr><td>str</td><td>str</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td></tr></thead><tbody><tr><td>&quot;count&quot;</td><td>&quot;66781968&quot;</td><td>6.6781968e7</td><td>6.6781968e7</td><td>6.6781968e7</td><td>6.6781968e7</td><td>6.6781968e7</td><td>6.6781968e7</td><td>6.6781968e7</td><td>6.6781968e7</td><td>6.6781968e7</td><td>6.6781968e7</td><td>6.6781968e7</td><td>6.6781968e7</td></tr><tr><td>&quot;null_count&quot;</td><td>&quot;0&quot;</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td></tr><tr><td>&quot;mean&quot;</td><td>null</td><td>1074.412876</td><td>1079.33348</td><td>1033.022486</td><td>0.004772</td><td>0.004283</td><td>0.007581</td><td>3.0227e6</td><td>14104.681262</td><td>0.035236</td><td>4.9485e7</td><td>255.0</td><td>3.3418e7</td></tr><tr><td>&quot;std&quot;</td><td>null</td><td>591.517182</td><td>609.726251</td><td>610.569976</td><td>0.068916</td><td>0.065305</td><td>0.086739</td><td>1.7249e6</td><td>55810.843695</td><td>0.321424</td><td>2.8744e7</td><td>0.0</td><td>1.9294e7</td></tr><tr><td>&quot;min&quot;</td><td>&quot;C#CCOc1ccc(CNc…</td><td>7.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>2.0</td><td>1.0</td><td>0.0</td><td>363110.0</td><td>255.0</td><td>0.0</td></tr><tr><td>&quot;1%&quot;</td><td>null</td><td>21.0</td><td>26.0</td><td>15.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>63753.0</td><td>1.0</td><td>0.0</td><td>1.227678e6</td><td>255.0</td><td>668353.0</td></tr><tr><td>&quot;2.5%&quot;</td><td>null</td><td>76.0</td><td>45.0</td><td>44.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>155462.0</td><td>1.0</td><td>0.0</td><td>2.523747e6</td><td>255.0</td><td>1.670854e6</td></tr><tr><td>&quot;5%&quot;</td><td>null</td><td>141.0</td><td>90.0</td><td>98.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>286317.0</td><td>3.0</td><td>0.0</td><td>4.686813e6</td><td>255.0</td><td>3.34179e6</td></tr><tr><td>&quot;10%&quot;</td><td>null</td><td>273.0</td><td>158.0</td><td>205.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>606564.0</td><td>8.0</td><td>0.0</td><td>9.734204e6</td><td>255.0</td><td>6.683312e6</td></tr><tr><td>&quot;25%&quot;</td><td>null</td><td>557.0</td><td>586.0</td><td>505.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>1.54123e6</td><td>48.0</td><td>0.0</td><td>2.3786062e7</td><td>255.0</td><td>1.6708502e7</td></tr><tr><td>&quot;50%&quot;</td><td>null</td><td>1066.0</td><td>1110.0</td><td>1033.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>3.022164e6</td><td>348.0</td><td>0.0</td><td>5.0115514e7</td><td>255.0</td><td>3.3418537e7</td></tr><tr><td>&quot;75%&quot;</td><td>null</td><td>1600.0</td><td>1580.0</td><td>1541.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>4.551733e6</td><td>3657.0</td><td>0.0</td><td>7.462494e7</td><td>255.0</td><td>5.0125018e7</td></tr><tr><td>&quot;90%&quot;</td><td>null</td><td>1922.0</td><td>1917.0</td><td>1890.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.387615e6</td><td>18348.0</td><td>0.0</td><td>8.8679828e7</td><td>255.0</td><td>6.015146e7</td></tr><tr><td>&quot;95%&quot;</td><td>null</td><td>2013.0</td><td>2010.0</td><td>2012.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.684055e6</td><td>63850.0</td><td>0.0</td><td>9.3731891e7</td><td>255.0</td><td>6.34938e7</td></tr><tr><td>&quot;97.5%&quot;</td><td>null</td><td>2050.0</td><td>2066.0</td><td>2076.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.841688e6</td><td>176859.0</td><td>0.0</td><td>9.6255526e7</td><td>255.0</td><td>6.5165133e7</td></tr><tr><td>&quot;99%&quot;</td><td>null</td><td>2061.0</td><td>2092.0</td><td>2096.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.928811e6</td><td>334990.0</td><td>1.0</td><td>9.7548574e7</td><td>255.0</td><td>6.6167834e7</td></tr><tr><td>&quot;max&quot;</td><td>&quot;[N-]=[N+]=NCCC…</td><td>2084.0</td><td>2109.0</td><td>2109.0</td><td>1.0</td><td>1.0</td><td>1.0</td><td>5.971684e6</td><td>500170.0</td><td>7.0</td><td>9.8414971e7</td><td>255.0</td><td>6.6836164e7</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (17, 14)\n",
       "┌─────┬─────┬─────┬─────┬─────┬─────┬─────┬────────┬───────┬───────┬───────┬───────┬───────┬───────┐\n",
       "│ sta ┆ mol ┆ bb1 ┆ bb2 ┆ bb3 ┆ BRD ┆ HSA ┆ sEH    ┆ scaff ┆ mol_p ┆ label ┆ ori_i ┆ subse ┆ index │\n",
       "│ tis ┆ ecu ┆ --- ┆ --- ┆ --- ┆ 4   ┆ --- ┆ ---    ┆ old_i ┆ er_sc ┆ ---   ┆ ndex  ┆ t     ┆ ---   │\n",
       "│ tic ┆ le  ┆ f64 ┆ f64 ┆ f64 ┆ --- ┆ f64 ┆ f64    ┆ dx    ┆ af    ┆ f64   ┆ ---   ┆ ---   ┆ f64   │\n",
       "│ --- ┆ --- ┆     ┆     ┆     ┆ f64 ┆     ┆        ┆ ---   ┆ ---   ┆       ┆ f64   ┆ f64   ┆       │\n",
       "│ str ┆ str ┆     ┆     ┆     ┆     ┆     ┆        ┆ f64   ┆ f64   ┆       ┆       ┆       ┆       │\n",
       "╞═════╪═════╪═════╪═════╪═════╪═════╪═════╪════════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╡\n",
       "│ cou ┆ 667 ┆ 6.6 ┆ 6.6 ┆ 6.6 ┆ 6.6 ┆ 6.6 ┆ 6.6781 ┆ 6.678 ┆ 6.678 ┆ 6.678 ┆ 6.678 ┆ 6.678 ┆ 6.678 │\n",
       "│ nt  ┆ 819 ┆ 781 ┆ 781 ┆ 781 ┆ 781 ┆ 781 ┆ 968e7  ┆ 1968e ┆ 1968e ┆ 1968e ┆ 1968e ┆ 1968e ┆ 1968e │\n",
       "│     ┆ 68  ┆ 968 ┆ 968 ┆ 968 ┆ 968 ┆ 968 ┆        ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     │\n",
       "│     ┆     ┆ e7  ┆ e7  ┆ e7  ┆ e7  ┆ e7  ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ nul ┆ 0   ┆ 0.0 ┆ 0.0 ┆ 0.0 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   │\n",
       "│ l_c ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ oun ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ t   ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ mea ┆ nul ┆ 107 ┆ 107 ┆ 103 ┆ 0.0 ┆ 0.0 ┆ 0.0075 ┆ 3.022 ┆ 14104 ┆ 0.035 ┆ 4.948 ┆ 255.0 ┆ 3.341 │\n",
       "│ n   ┆ l   ┆ 4.4 ┆ 9.3 ┆ 3.0 ┆ 047 ┆ 042 ┆ 81     ┆ 7e6   ┆ .6812 ┆ 236   ┆ 5e7   ┆       ┆ 8e7   │\n",
       "│     ┆     ┆ 128 ┆ 334 ┆ 224 ┆ 72  ┆ 83  ┆        ┆       ┆ 62    ┆       ┆       ┆       ┆       │\n",
       "│     ┆     ┆ 76  ┆ 8   ┆ 86  ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ std ┆ nul ┆ 591 ┆ 609 ┆ 610 ┆ 0.0 ┆ 0.0 ┆ 0.0867 ┆ 1.724 ┆ 55810 ┆ 0.321 ┆ 2.874 ┆ 0.0   ┆ 1.929 │\n",
       "│     ┆ l   ┆ .51 ┆ .72 ┆ .56 ┆ 689 ┆ 653 ┆ 39     ┆ 9e6   ┆ .8436 ┆ 424   ┆ 4e7   ┆       ┆ 4e7   │\n",
       "│     ┆     ┆ 718 ┆ 625 ┆ 997 ┆ 16  ┆ 05  ┆        ┆       ┆ 95    ┆       ┆       ┆       ┆       │\n",
       "│     ┆     ┆ 2   ┆ 1   ┆ 6   ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ min ┆ C#C ┆ 7.0 ┆ 0.0 ┆ 0.0 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 2.0   ┆ 1.0   ┆ 0.0   ┆ 36311 ┆ 255.0 ┆ 0.0   │\n",
       "│     ┆ COc ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆ 0.0   ┆       ┆       │\n",
       "│     ┆ 1cc ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(C ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ Nc2 ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ nc( ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ NC( ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ =N) ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ CCC ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ N)n ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(… ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ 1%  ┆ nul ┆ 21. ┆ 26. ┆ 15. ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 63753 ┆ 1.0   ┆ 0.0   ┆ 1.227 ┆ 255.0 ┆ 66835 │\n",
       "│     ┆ l   ┆ 0   ┆ 0   ┆ 0   ┆     ┆     ┆        ┆ .0    ┆       ┆       ┆ 678e6 ┆       ┆ 3.0   │\n",
       "│ 2.5 ┆ nul ┆ 76. ┆ 45. ┆ 44. ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 15546 ┆ 1.0   ┆ 0.0   ┆ 2.523 ┆ 255.0 ┆ 1.670 │\n",
       "│ %   ┆ l   ┆ 0   ┆ 0   ┆ 0   ┆     ┆     ┆        ┆ 2.0   ┆       ┆       ┆ 747e6 ┆       ┆ 854e6 │\n",
       "│ 5%  ┆ nul ┆ 141 ┆ 90. ┆ 98. ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 28631 ┆ 3.0   ┆ 0.0   ┆ 4.686 ┆ 255.0 ┆ 3.341 │\n",
       "│     ┆ l   ┆ .0  ┆ 0   ┆ 0   ┆     ┆     ┆        ┆ 7.0   ┆       ┆       ┆ 813e6 ┆       ┆ 79e6  │\n",
       "│ 10% ┆ nul ┆ 273 ┆ 158 ┆ 205 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 60656 ┆ 8.0   ┆ 0.0   ┆ 9.734 ┆ 255.0 ┆ 6.683 │\n",
       "│     ┆ l   ┆ .0  ┆ .0  ┆ .0  ┆     ┆     ┆        ┆ 4.0   ┆       ┆       ┆ 204e6 ┆       ┆ 312e6 │\n",
       "│ 25% ┆ nul ┆ 557 ┆ 586 ┆ 505 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 1.541 ┆ 48.0  ┆ 0.0   ┆ 2.378 ┆ 255.0 ┆ 1.670 │\n",
       "│     ┆ l   ┆ .0  ┆ .0  ┆ .0  ┆     ┆     ┆        ┆ 23e6  ┆       ┆       ┆ 6062e ┆       ┆ 8502e │\n",
       "│     ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆ 7     ┆       ┆ 7     │\n",
       "│ 50% ┆ nul ┆ 106 ┆ 111 ┆ 103 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 3.022 ┆ 348.0 ┆ 0.0   ┆ 5.011 ┆ 255.0 ┆ 3.341 │\n",
       "│     ┆ l   ┆ 6.0 ┆ 0.0 ┆ 3.0 ┆     ┆     ┆        ┆ 164e6 ┆       ┆       ┆ 5514e ┆       ┆ 8537e │\n",
       "│     ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆ 7     ┆       ┆ 7     │\n",
       "│ 75% ┆ nul ┆ 160 ┆ 158 ┆ 154 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 4.551 ┆ 3657. ┆ 0.0   ┆ 7.462 ┆ 255.0 ┆ 5.012 │\n",
       "│     ┆ l   ┆ 0.0 ┆ 0.0 ┆ 1.0 ┆     ┆     ┆        ┆ 733e6 ┆ 0     ┆       ┆ 494e7 ┆       ┆ 5018e │\n",
       "│     ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆ 7     │\n",
       "│ 90% ┆ nul ┆ 192 ┆ 191 ┆ 189 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 5.387 ┆ 18348 ┆ 0.0   ┆ 8.867 ┆ 255.0 ┆ 6.015 │\n",
       "│     ┆ l   ┆ 2.0 ┆ 7.0 ┆ 0.0 ┆     ┆     ┆        ┆ 615e6 ┆ .0    ┆       ┆ 9828e ┆       ┆ 146e7 │\n",
       "│     ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆ 7     ┆       ┆       │\n",
       "│ 95% ┆ nul ┆ 201 ┆ 201 ┆ 201 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 5.684 ┆ 63850 ┆ 0.0   ┆ 9.373 ┆ 255.0 ┆ 6.349 │\n",
       "│     ┆ l   ┆ 3.0 ┆ 0.0 ┆ 2.0 ┆     ┆     ┆        ┆ 055e6 ┆ .0    ┆       ┆ 1891e ┆       ┆ 38e7  │\n",
       "│     ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆ 7     ┆       ┆       │\n",
       "│ 97. ┆ nul ┆ 205 ┆ 206 ┆ 207 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 5.841 ┆ 17685 ┆ 0.0   ┆ 9.625 ┆ 255.0 ┆ 6.516 │\n",
       "│ 5%  ┆ l   ┆ 0.0 ┆ 6.0 ┆ 6.0 ┆     ┆     ┆        ┆ 688e6 ┆ 9.0   ┆       ┆ 5526e ┆       ┆ 5133e │\n",
       "│     ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆ 7     ┆       ┆ 7     │\n",
       "│ 99% ┆ nul ┆ 206 ┆ 209 ┆ 209 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 5.928 ┆ 33499 ┆ 1.0   ┆ 9.754 ┆ 255.0 ┆ 6.616 │\n",
       "│     ┆ l   ┆ 1.0 ┆ 2.0 ┆ 6.0 ┆     ┆     ┆        ┆ 811e6 ┆ 0.0   ┆       ┆ 8574e ┆       ┆ 7834e │\n",
       "│     ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆ 7     ┆       ┆ 7     │\n",
       "│ max ┆ [N- ┆ 208 ┆ 210 ┆ 210 ┆ 1.0 ┆ 1.0 ┆ 1.0    ┆ 5.971 ┆ 50017 ┆ 7.0   ┆ 9.841 ┆ 255.0 ┆ 6.683 │\n",
       "│     ┆ ]=[ ┆ 4.0 ┆ 9.0 ┆ 9.0 ┆     ┆     ┆        ┆ 684e6 ┆ 0.0   ┆       ┆ 4971e ┆       ┆ 6164e │\n",
       "│     ┆ N+] ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆ 7     ┆       ┆ 7     │\n",
       "│     ┆ =NC ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ CC[ ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ C@H ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ ](N ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c1n ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(N ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c2n ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ nn… ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "└─────┴─────┴─────┴─────┴─────┴─────┴─────┴────────┴───────┴───────┴───────┴───────┴───────┴───────┘"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "##### STAGE 3 #####\n",
      "Number of folds: 930 71839\n",
      "Fold 0:\n",
      "Fold train/test size: 66710159 71809\n",
      "Stage 3 Test set statistic:\n"
     ]
    },
    {
     "data": {
      "text/html": [
       "<div><style>\n",
       ".dataframe > thead > tr,\n",
       ".dataframe > tbody > tr {\n",
       "  text-align: right;\n",
       "  white-space: pre-wrap;\n",
       "}\n",
       "</style>\n",
       "<small>shape: (1, 12)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>subset</th></tr><tr><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td></tr></thead><tbody><tr><td>71809</td><td>238</td><td>601</td><td>763</td><td>2</td><td>2</td><td>2</td><td>48571</td><td>2090</td><td>5</td><td>71809</td><td>1</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (1, 12)\n",
       "┌──────────┬─────┬─────┬─────┬──────┬─────┬─────┬───────────┬──────────┬───────┬──────────┬────────┐\n",
       "│ molecule ┆ bb1 ┆ bb2 ┆ bb3 ┆ BRD4 ┆ HSA ┆ sEH ┆ scaffold_ ┆ mol_per_ ┆ label ┆ ori_inde ┆ subset │\n",
       "│ ---      ┆ --- ┆ --- ┆ --- ┆ ---  ┆ --- ┆ --- ┆ idx       ┆ scaf     ┆ ---   ┆ x        ┆ ---    │\n",
       "│ u32      ┆ u32 ┆ u32 ┆ u32 ┆ u32  ┆ u32 ┆ u32 ┆ ---       ┆ ---      ┆ u32   ┆ ---      ┆ u32    │\n",
       "│          ┆     ┆     ┆     ┆      ┆     ┆     ┆ u32       ┆ u32      ┆       ┆ u32      ┆        │\n",
       "╞══════════╪═════╪═════╪═════╪══════╪═════╪═════╪═══════════╪══════════╪═══════╪══════════╪════════╡\n",
       "│ 71809    ┆ 238 ┆ 601 ┆ 763 ┆ 2    ┆ 2   ┆ 2   ┆ 48571     ┆ 2090     ┆ 5     ┆ 71809    ┆ 1      │\n",
       "└──────────┴─────┴─────┴─────┴──────┴─────┴─────┴───────────┴──────────┴───────┴──────────┴────────┘"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/html": [
       "<div><style>\n",
       ".dataframe > thead > tr,\n",
       ".dataframe > tbody > tr {\n",
       "  text-align: right;\n",
       "  white-space: pre-wrap;\n",
       "}\n",
       "</style>\n",
       "<small>shape: (17, 13)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>statistic</th><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>subset</th></tr><tr><td>str</td><td>str</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td></tr></thead><tbody><tr><td>&quot;count&quot;</td><td>&quot;71809&quot;</td><td>71809.0</td><td>71809.0</td><td>71809.0</td><td>71809.0</td><td>71809.0</td><td>71809.0</td><td>71809.0</td><td>71809.0</td><td>71809.0</td><td>71809.0</td><td>71809.0</td></tr><tr><td>&quot;null_count&quot;</td><td>&quot;0&quot;</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td></tr><tr><td>&quot;mean&quot;</td><td>null</td><td>1074.212592</td><td>1080.311716</td><td>1034.187372</td><td>0.004763</td><td>0.004289</td><td>0.007576</td><td>3.0268e6</td><td>14191.580248</td><td>0.035205</td><td>4.9627e7</td><td>3.0</td></tr><tr><td>&quot;std&quot;</td><td>null</td><td>591.663628</td><td>610.058349</td><td>609.364225</td><td>0.068848</td><td>0.065352</td><td>0.086709</td><td>1.7215e6</td><td>55562.495943</td><td>0.321083</td><td>2.8744e7</td><td>0.0</td></tr><tr><td>&quot;min&quot;</td><td>&quot;C#CCOc1ccc(CNc…</td><td>7.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>12.0</td><td>1.0</td><td>0.0</td><td>364453.0</td><td>3.0</td></tr><tr><td>&quot;1%&quot;</td><td>null</td><td>21.0</td><td>26.0</td><td>15.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>63782.0</td><td>1.0</td><td>0.0</td><td>1.224562e6</td><td>3.0</td></tr><tr><td>&quot;2.5%&quot;</td><td>null</td><td>76.0</td><td>45.0</td><td>44.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>153533.0</td><td>1.0</td><td>0.0</td><td>2.49627e6</td><td>3.0</td></tr><tr><td>&quot;5%&quot;</td><td>null</td><td>141.0</td><td>91.0</td><td>100.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>290571.0</td><td>3.0</td><td>0.0</td><td>4.609667e6</td><td>3.0</td></tr><tr><td>&quot;10%&quot;</td><td>null</td><td>273.0</td><td>158.0</td><td>208.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>609847.0</td><td>8.0</td><td>0.0</td><td>9.697233e6</td><td>3.0</td></tr><tr><td>&quot;25%&quot;</td><td>null</td><td>557.0</td><td>586.0</td><td>506.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>1.549324e6</td><td>48.0</td><td>0.0</td><td>2.3956748e7</td><td>3.0</td></tr><tr><td>&quot;50%&quot;</td><td>null</td><td>1088.0</td><td>1110.0</td><td>1033.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>3.042272e6</td><td>348.0</td><td>0.0</td><td>5.0301274e7</td><td>3.0</td></tr><tr><td>&quot;75%&quot;</td><td>null</td><td>1600.0</td><td>1580.0</td><td>1541.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>4.547887e6</td><td>3657.0</td><td>0.0</td><td>7.4769731e7</td><td>3.0</td></tr><tr><td>&quot;90%&quot;</td><td>null</td><td>1912.0</td><td>1917.0</td><td>1889.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.387397e6</td><td>18348.0</td><td>0.0</td><td>8.8732646e7</td><td>3.0</td></tr><tr><td>&quot;95%&quot;</td><td>null</td><td>2013.0</td><td>2010.0</td><td>2012.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.681154e6</td><td>65989.0</td><td>0.0</td><td>9.3720084e7</td><td>3.0</td></tr><tr><td>&quot;97.5%&quot;</td><td>null</td><td>2050.0</td><td>2066.0</td><td>2076.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.83292e6</td><td>176859.0</td><td>0.0</td><td>9.6195439e7</td><td>3.0</td></tr><tr><td>&quot;99%&quot;</td><td>null</td><td>2061.0</td><td>2090.0</td><td>2096.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.923679e6</td><td>334990.0</td><td>1.0</td><td>9.7529275e7</td><td>3.0</td></tr><tr><td>&quot;max&quot;</td><td>&quot;[N-]=[N+]=NCCC…</td><td>2084.0</td><td>2109.0</td><td>2109.0</td><td>1.0</td><td>1.0</td><td>1.0</td><td>5.971604e6</td><td>500170.0</td><td>4.0</td><td>9.8412925e7</td><td>3.0</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (17, 13)\n",
       "┌─────┬─────┬─────┬────────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┐\n",
       "│ sta ┆ mol ┆ bb1 ┆ bb2    ┆ bb3   ┆ BRD4  ┆ HSA   ┆ sEH   ┆ scaff ┆ mol_p ┆ label ┆ ori_i ┆ subse │\n",
       "│ tis ┆ ecu ┆ --- ┆ ---    ┆ ---   ┆ ---   ┆ ---   ┆ ---   ┆ old_i ┆ er_sc ┆ ---   ┆ ndex  ┆ t     │\n",
       "│ tic ┆ le  ┆ f64 ┆ f64    ┆ f64   ┆ f64   ┆ f64   ┆ f64   ┆ dx    ┆ af    ┆ f64   ┆ ---   ┆ ---   │\n",
       "│ --- ┆ --- ┆     ┆        ┆       ┆       ┆       ┆       ┆ ---   ┆ ---   ┆       ┆ f64   ┆ f64   │\n",
       "│ str ┆ str ┆     ┆        ┆       ┆       ┆       ┆       ┆ f64   ┆ f64   ┆       ┆       ┆       │\n",
       "╞═════╪═════╪═════╪════════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╡\n",
       "│ cou ┆ 718 ┆ 718 ┆ 71809. ┆ 71809 ┆ 71809 ┆ 71809 ┆ 71809 ┆ 71809 ┆ 71809 ┆ 71809 ┆ 71809 ┆ 71809 │\n",
       "│ nt  ┆ 09  ┆ 09. ┆ 0      ┆ .0    ┆ .0    ┆ .0    ┆ .0    ┆ .0    ┆ .0    ┆ .0    ┆ .0    ┆ .0    │\n",
       "│     ┆     ┆ 0   ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ nul ┆ 0   ┆ 0.0 ┆ 0.0    ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   │\n",
       "│ l_c ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ oun ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ t   ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ mea ┆ nul ┆ 107 ┆ 1080.3 ┆ 1034. ┆ 0.004 ┆ 0.004 ┆ 0.007 ┆ 3.026 ┆ 14191 ┆ 0.035 ┆ 4.962 ┆ 3.0   │\n",
       "│ n   ┆ l   ┆ 4.2 ┆ 11716  ┆ 18737 ┆ 763   ┆ 289   ┆ 576   ┆ 8e6   ┆ .5802 ┆ 205   ┆ 7e7   ┆       │\n",
       "│     ┆     ┆ 125 ┆        ┆ 2     ┆       ┆       ┆       ┆       ┆ 48    ┆       ┆       ┆       │\n",
       "│     ┆     ┆ 92  ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ std ┆ nul ┆ 591 ┆ 610.05 ┆ 609.3 ┆ 0.068 ┆ 0.065 ┆ 0.086 ┆ 1.721 ┆ 55562 ┆ 0.321 ┆ 2.874 ┆ 0.0   │\n",
       "│     ┆ l   ┆ .66 ┆ 8349   ┆ 64225 ┆ 848   ┆ 352   ┆ 709   ┆ 5e6   ┆ .4959 ┆ 083   ┆ 4e7   ┆       │\n",
       "│     ┆     ┆ 362 ┆        ┆       ┆       ┆       ┆       ┆       ┆ 43    ┆       ┆       ┆       │\n",
       "│     ┆     ┆ 8   ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ min ┆ C#C ┆ 7.0 ┆ 0.0    ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 12.0  ┆ 1.0   ┆ 0.0   ┆ 36445 ┆ 3.0   │\n",
       "│     ┆ COc ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 3.0   ┆       │\n",
       "│     ┆ 1cc ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(C ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ Nc2 ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ nc( ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ NCC ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ #CC ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ C)n ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(N ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c3… ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ 1%  ┆ nul ┆ 21. ┆ 26.0   ┆ 15.0  ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 63782 ┆ 1.0   ┆ 0.0   ┆ 1.224 ┆ 3.0   │\n",
       "│     ┆ l   ┆ 0   ┆        ┆       ┆       ┆       ┆       ┆ .0    ┆       ┆       ┆ 562e6 ┆       │\n",
       "│ 2.5 ┆ nul ┆ 76. ┆ 45.0   ┆ 44.0  ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 15353 ┆ 1.0   ┆ 0.0   ┆ 2.496 ┆ 3.0   │\n",
       "│ %   ┆ l   ┆ 0   ┆        ┆       ┆       ┆       ┆       ┆ 3.0   ┆       ┆       ┆ 27e6  ┆       │\n",
       "│ 5%  ┆ nul ┆ 141 ┆ 91.0   ┆ 100.0 ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 29057 ┆ 3.0   ┆ 0.0   ┆ 4.609 ┆ 3.0   │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 1.0   ┆       ┆       ┆ 667e6 ┆       │\n",
       "│ 10% ┆ nul ┆ 273 ┆ 158.0  ┆ 208.0 ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 60984 ┆ 8.0   ┆ 0.0   ┆ 9.697 ┆ 3.0   │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 7.0   ┆       ┆       ┆ 233e6 ┆       │\n",
       "│ 25% ┆ nul ┆ 557 ┆ 586.0  ┆ 506.0 ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 1.549 ┆ 48.0  ┆ 0.0   ┆ 2.395 ┆ 3.0   │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 324e6 ┆       ┆       ┆ 6748e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 50% ┆ nul ┆ 108 ┆ 1110.0 ┆ 1033. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 3.042 ┆ 348.0 ┆ 0.0   ┆ 5.030 ┆ 3.0   │\n",
       "│     ┆ l   ┆ 8.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 272e6 ┆       ┆       ┆ 1274e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 75% ┆ nul ┆ 160 ┆ 1580.0 ┆ 1541. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 4.547 ┆ 3657. ┆ 0.0   ┆ 7.476 ┆ 3.0   │\n",
       "│     ┆ l   ┆ 0.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 887e6 ┆ 0     ┆       ┆ 9731e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 90% ┆ nul ┆ 191 ┆ 1917.0 ┆ 1889. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.387 ┆ 18348 ┆ 0.0   ┆ 8.873 ┆ 3.0   │\n",
       "│     ┆ l   ┆ 2.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 397e6 ┆ .0    ┆       ┆ 2646e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 95% ┆ nul ┆ 201 ┆ 2010.0 ┆ 2012. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.681 ┆ 65989 ┆ 0.0   ┆ 9.372 ┆ 3.0   │\n",
       "│     ┆ l   ┆ 3.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 154e6 ┆ .0    ┆       ┆ 0084e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 97. ┆ nul ┆ 205 ┆ 2066.0 ┆ 2076. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.832 ┆ 17685 ┆ 0.0   ┆ 9.619 ┆ 3.0   │\n",
       "│ 5%  ┆ l   ┆ 0.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 92e6  ┆ 9.0   ┆       ┆ 5439e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 99% ┆ nul ┆ 206 ┆ 2090.0 ┆ 2096. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.923 ┆ 33499 ┆ 1.0   ┆ 9.752 ┆ 3.0   │\n",
       "│     ┆ l   ┆ 1.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 679e6 ┆ 0.0   ┆       ┆ 9275e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ max ┆ [N- ┆ 208 ┆ 2109.0 ┆ 2109. ┆ 1.0   ┆ 1.0   ┆ 1.0   ┆ 5.971 ┆ 50017 ┆ 4.0   ┆ 9.841 ┆ 3.0   │\n",
       "│     ┆ ]=[ ┆ 4.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 604e6 ┆ 0.0   ┆       ┆ 2925e ┆       │\n",
       "│     ┆ N+] ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│     ┆ =NC ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ CC[ ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ C@H ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ ](N ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c1n ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(N ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c2n ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ cc… ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "└─────┴─────┴─────┴────────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┘"
      ]
     },
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    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Stage 3 Train set statistic:\n"
     ]
    },
    {
     "data": {
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       "<div><style>\n",
       ".dataframe > thead > tr,\n",
       ".dataframe > tbody > tr {\n",
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       "}\n",
       "</style>\n",
       "<small>shape: (1, 13)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>subset</th><th>index</th></tr><tr><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td></tr></thead><tbody><tr><td>66710159</td><td>238</td><td>601</td><td>769</td><td>2</td><td>2</td><td>2</td><td>4359915</td><td>2387</td><td>8</td><td>66710159</td><td>1</td><td>66710159</td></tr></tbody></table></div>"
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      "text/plain": [
       "shape: (1, 13)\n",
       "┌────────┬─────┬─────┬─────┬──────┬─────┬─────┬────────┬────────┬───────┬────────┬────────┬────────┐\n",
       "│ molecu ┆ bb1 ┆ bb2 ┆ bb3 ┆ BRD4 ┆ HSA ┆ sEH ┆ scaffo ┆ mol_pe ┆ label ┆ ori_in ┆ subset ┆ index  │\n",
       "│ le     ┆ --- ┆ --- ┆ --- ┆ ---  ┆ --- ┆ --- ┆ ld_idx ┆ r_scaf ┆ ---   ┆ dex    ┆ ---    ┆ ---    │\n",
       "│ ---    ┆ u32 ┆ u32 ┆ u32 ┆ u32  ┆ u32 ┆ u32 ┆ ---    ┆ ---    ┆ u32   ┆ ---    ┆ u32    ┆ u32    │\n",
       "│ u32    ┆     ┆     ┆     ┆      ┆     ┆     ┆ u32    ┆ u32    ┆       ┆ u32    ┆        ┆        │\n",
       "╞════════╪═════╪═════╪═════╪══════╪═════╪═════╪════════╪════════╪═══════╪════════╪════════╪════════╡\n",
       "│ 667101 ┆ 238 ┆ 601 ┆ 769 ┆ 2    ┆ 2   ┆ 2   ┆ 435991 ┆ 2387   ┆ 8     ┆ 667101 ┆ 1      ┆ 667101 │\n",
       "│ 59     ┆     ┆     ┆     ┆      ┆     ┆     ┆ 5      ┆        ┆       ┆ 59     ┆        ┆ 59     │\n",
       "└────────┴─────┴─────┴─────┴──────┴─────┴─────┴────────┴────────┴───────┴────────┴────────┴────────┘"
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       "}\n",
       "</style>\n",
       "<small>shape: (17, 14)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>statistic</th><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>subset</th><th>index</th></tr><tr><td>str</td><td>str</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td></tr></thead><tbody><tr><td>&quot;count&quot;</td><td>&quot;66710159&quot;</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td></tr><tr><td>&quot;null_count&quot;</td><td>&quot;0&quot;</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td></tr><tr><td>&quot;mean&quot;</td><td>null</td><td>1074.413092</td><td>1079.332427</td><td>1033.021232</td><td>0.004772</td><td>0.004283</td><td>0.007581</td><td>3.0227e6</td><td>14104.587721</td><td>0.035236</td><td>4.9485e7</td><td>255.0</td><td>3.3417e7</td></tr><tr><td>&quot;std&quot;</td><td>null</td><td>591.517029</td><td>609.725897</td><td>610.571276</td><td>0.068916</td><td>0.065305</td><td>0.086739</td><td>1.7249e6</td><td>55811.110771</td><td>0.321424</td><td>2.8744e7</td><td>0.0</td><td>1.9294e7</td></tr><tr><td>&quot;min&quot;</td><td>&quot;C#CCOc1ccc(CNc…</td><td>7.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>2.0</td><td>1.0</td><td>0.0</td><td>363110.0</td><td>255.0</td><td>0.0</td></tr><tr><td>&quot;1%&quot;</td><td>null</td><td>21.0</td><td>26.0</td><td>15.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>63750.0</td><td>1.0</td><td>0.0</td><td>1.227679e6</td><td>255.0</td><td>668354.0</td></tr><tr><td>&quot;2.5%&quot;</td><td>null</td><td>76.0</td><td>45.0</td><td>44.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>155462.0</td><td>1.0</td><td>0.0</td><td>2.523782e6</td><td>255.0</td><td>1.670883e6</td></tr><tr><td>&quot;5%&quot;</td><td>null</td><td>141.0</td><td>90.0</td><td>98.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>286317.0</td><td>3.0</td><td>0.0</td><td>4.686871e6</td><td>255.0</td><td>3.341846e6</td></tr><tr><td>&quot;10%&quot;</td><td>null</td><td>273.0</td><td>158.0</td><td>205.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>606564.0</td><td>8.0</td><td>0.0</td><td>9.734228e6</td><td>255.0</td><td>6.683334e6</td></tr><tr><td>&quot;25%&quot;</td><td>null</td><td>557.0</td><td>586.0</td><td>505.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>1.54123e6</td><td>48.0</td><td>0.0</td><td>2.3785911e7</td><td>255.0</td><td>1.6708368e7</td></tr><tr><td>&quot;50%&quot;</td><td>null</td><td>1066.0</td><td>1110.0</td><td>1033.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>3.022122e6</td><td>348.0</td><td>0.0</td><td>5.011534e7</td><td>255.0</td><td>3.3418387e7</td></tr><tr><td>&quot;75%&quot;</td><td>null</td><td>1600.0</td><td>1580.0</td><td>1541.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>4.551733e6</td><td>3657.0</td><td>0.0</td><td>7.4624815e7</td><td>255.0</td><td>5.0124904e7</td></tr><tr><td>&quot;90%&quot;</td><td>null</td><td>1922.0</td><td>1917.0</td><td>1890.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.387615e6</td><td>18348.0</td><td>0.0</td><td>8.8679775e7</td><td>255.0</td><td>6.0151414e7</td></tr><tr><td>&quot;95%&quot;</td><td>null</td><td>2013.0</td><td>2010.0</td><td>2012.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.684055e6</td><td>63850.0</td><td>0.0</td><td>9.3731906e7</td><td>255.0</td><td>6.3493814e7</td></tr><tr><td>&quot;97.5%&quot;</td><td>null</td><td>2050.0</td><td>2066.0</td><td>2076.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.841692e6</td><td>176859.0</td><td>0.0</td><td>9.6255603e7</td><td>255.0</td><td>6.5165203e7</td></tr><tr><td>&quot;99%&quot;</td><td>null</td><td>2061.0</td><td>2092.0</td><td>2096.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.928811e6</td><td>334990.0</td><td>1.0</td><td>9.7548591e7</td><td>255.0</td><td>6.616785e7</td></tr><tr><td>&quot;max&quot;</td><td>&quot;[N-]=[N+]=NCCC…</td><td>2084.0</td><td>2109.0</td><td>2109.0</td><td>1.0</td><td>1.0</td><td>1.0</td><td>5.971684e6</td><td>500170.0</td><td>7.0</td><td>9.8414971e7</td><td>255.0</td><td>6.6836164e7</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (17, 14)\n",
       "┌─────┬─────┬─────┬─────┬─────┬─────┬─────┬────────┬───────┬───────┬───────┬───────┬───────┬───────┐\n",
       "│ sta ┆ mol ┆ bb1 ┆ bb2 ┆ bb3 ┆ BRD ┆ HSA ┆ sEH    ┆ scaff ┆ mol_p ┆ label ┆ ori_i ┆ subse ┆ index │\n",
       "│ tis ┆ ecu ┆ --- ┆ --- ┆ --- ┆ 4   ┆ --- ┆ ---    ┆ old_i ┆ er_sc ┆ ---   ┆ ndex  ┆ t     ┆ ---   │\n",
       "│ tic ┆ le  ┆ f64 ┆ f64 ┆ f64 ┆ --- ┆ f64 ┆ f64    ┆ dx    ┆ af    ┆ f64   ┆ ---   ┆ ---   ┆ f64   │\n",
       "│ --- ┆ --- ┆     ┆     ┆     ┆ f64 ┆     ┆        ┆ ---   ┆ ---   ┆       ┆ f64   ┆ f64   ┆       │\n",
       "│ str ┆ str ┆     ┆     ┆     ┆     ┆     ┆        ┆ f64   ┆ f64   ┆       ┆       ┆       ┆       │\n",
       "╞═════╪═════╪═════╪═════╪═════╪═════╪═════╪════════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╡\n",
       "│ cou ┆ 667 ┆ 6.6 ┆ 6.6 ┆ 6.6 ┆ 6.6 ┆ 6.6 ┆ 6.6710 ┆ 6.671 ┆ 6.671 ┆ 6.671 ┆ 6.671 ┆ 6.671 ┆ 6.671 │\n",
       "│ nt  ┆ 101 ┆ 710 ┆ 710 ┆ 710 ┆ 710 ┆ 710 ┆ 159e7  ┆ 0159e ┆ 0159e ┆ 0159e ┆ 0159e ┆ 0159e ┆ 0159e │\n",
       "│     ┆ 59  ┆ 159 ┆ 159 ┆ 159 ┆ 159 ┆ 159 ┆        ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     │\n",
       "│     ┆     ┆ e7  ┆ e7  ┆ e7  ┆ e7  ┆ e7  ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ nul ┆ 0   ┆ 0.0 ┆ 0.0 ┆ 0.0 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   │\n",
       "│ l_c ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ oun ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ t   ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ mea ┆ nul ┆ 107 ┆ 107 ┆ 103 ┆ 0.0 ┆ 0.0 ┆ 0.0075 ┆ 3.022 ┆ 14104 ┆ 0.035 ┆ 4.948 ┆ 255.0 ┆ 3.341 │\n",
       "│ n   ┆ l   ┆ 4.4 ┆ 9.3 ┆ 3.0 ┆ 047 ┆ 042 ┆ 81     ┆ 7e6   ┆ .5877 ┆ 236   ┆ 5e7   ┆       ┆ 7e7   │\n",
       "│     ┆     ┆ 130 ┆ 324 ┆ 212 ┆ 72  ┆ 83  ┆        ┆       ┆ 21    ┆       ┆       ┆       ┆       │\n",
       "│     ┆     ┆ 92  ┆ 27  ┆ 32  ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ std ┆ nul ┆ 591 ┆ 609 ┆ 610 ┆ 0.0 ┆ 0.0 ┆ 0.0867 ┆ 1.724 ┆ 55811 ┆ 0.321 ┆ 2.874 ┆ 0.0   ┆ 1.929 │\n",
       "│     ┆ l   ┆ .51 ┆ .72 ┆ .57 ┆ 689 ┆ 653 ┆ 39     ┆ 9e6   ┆ .1107 ┆ 424   ┆ 4e7   ┆       ┆ 4e7   │\n",
       "│     ┆     ┆ 702 ┆ 589 ┆ 127 ┆ 16  ┆ 05  ┆        ┆       ┆ 71    ┆       ┆       ┆       ┆       │\n",
       "│     ┆     ┆ 9   ┆ 7   ┆ 6   ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ min ┆ C#C ┆ 7.0 ┆ 0.0 ┆ 0.0 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 2.0   ┆ 1.0   ┆ 0.0   ┆ 36311 ┆ 255.0 ┆ 0.0   │\n",
       "│     ┆ COc ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆ 0.0   ┆       ┆       │\n",
       "│     ┆ 1cc ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(C ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ Nc2 ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ nc( ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ NC( ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ =N) ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ CCC ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ N)n ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(… ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ 1%  ┆ nul ┆ 21. ┆ 26. ┆ 15. ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 63750 ┆ 1.0   ┆ 0.0   ┆ 1.227 ┆ 255.0 ┆ 66835 │\n",
       "│     ┆ l   ┆ 0   ┆ 0   ┆ 0   ┆     ┆     ┆        ┆ .0    ┆       ┆       ┆ 679e6 ┆       ┆ 4.0   │\n",
       "│ 2.5 ┆ nul ┆ 76. ┆ 45. ┆ 44. ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 15546 ┆ 1.0   ┆ 0.0   ┆ 2.523 ┆ 255.0 ┆ 1.670 │\n",
       "│ %   ┆ l   ┆ 0   ┆ 0   ┆ 0   ┆     ┆     ┆        ┆ 2.0   ┆       ┆       ┆ 782e6 ┆       ┆ 883e6 │\n",
       "│ 5%  ┆ nul ┆ 141 ┆ 90. ┆ 98. ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 28631 ┆ 3.0   ┆ 0.0   ┆ 4.686 ┆ 255.0 ┆ 3.341 │\n",
       "│     ┆ l   ┆ .0  ┆ 0   ┆ 0   ┆     ┆     ┆        ┆ 7.0   ┆       ┆       ┆ 871e6 ┆       ┆ 846e6 │\n",
       "│ 10% ┆ nul ┆ 273 ┆ 158 ┆ 205 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 60656 ┆ 8.0   ┆ 0.0   ┆ 9.734 ┆ 255.0 ┆ 6.683 │\n",
       "│     ┆ l   ┆ .0  ┆ .0  ┆ .0  ┆     ┆     ┆        ┆ 4.0   ┆       ┆       ┆ 228e6 ┆       ┆ 334e6 │\n",
       "│ 25% ┆ nul ┆ 557 ┆ 586 ┆ 505 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 1.541 ┆ 48.0  ┆ 0.0   ┆ 2.378 ┆ 255.0 ┆ 1.670 │\n",
       "│     ┆ l   ┆ .0  ┆ .0  ┆ .0  ┆     ┆     ┆        ┆ 23e6  ┆       ┆       ┆ 5911e ┆       ┆ 8368e │\n",
       "│     ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆ 7     ┆       ┆ 7     │\n",
       "│ 50% ┆ nul ┆ 106 ┆ 111 ┆ 103 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 3.022 ┆ 348.0 ┆ 0.0   ┆ 5.011 ┆ 255.0 ┆ 3.341 │\n",
       "│     ┆ l   ┆ 6.0 ┆ 0.0 ┆ 3.0 ┆     ┆     ┆        ┆ 122e6 ┆       ┆       ┆ 534e7 ┆       ┆ 8387e │\n",
       "│     ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆ 7     │\n",
       "│ 75% ┆ nul ┆ 160 ┆ 158 ┆ 154 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 4.551 ┆ 3657. ┆ 0.0   ┆ 7.462 ┆ 255.0 ┆ 5.012 │\n",
       "│     ┆ l   ┆ 0.0 ┆ 0.0 ┆ 1.0 ┆     ┆     ┆        ┆ 733e6 ┆ 0     ┆       ┆ 4815e ┆       ┆ 4904e │\n",
       "│     ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆ 7     ┆       ┆ 7     │\n",
       "│ 90% ┆ nul ┆ 192 ┆ 191 ┆ 189 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 5.387 ┆ 18348 ┆ 0.0   ┆ 8.867 ┆ 255.0 ┆ 6.015 │\n",
       "│     ┆ l   ┆ 2.0 ┆ 7.0 ┆ 0.0 ┆     ┆     ┆        ┆ 615e6 ┆ .0    ┆       ┆ 9775e ┆       ┆ 1414e │\n",
       "│     ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆ 7     ┆       ┆ 7     │\n",
       "│ 95% ┆ nul ┆ 201 ┆ 201 ┆ 201 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 5.684 ┆ 63850 ┆ 0.0   ┆ 9.373 ┆ 255.0 ┆ 6.349 │\n",
       "│     ┆ l   ┆ 3.0 ┆ 0.0 ┆ 2.0 ┆     ┆     ┆        ┆ 055e6 ┆ .0    ┆       ┆ 1906e ┆       ┆ 3814e │\n",
       "│     ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆ 7     ┆       ┆ 7     │\n",
       "│ 97. ┆ nul ┆ 205 ┆ 206 ┆ 207 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 5.841 ┆ 17685 ┆ 0.0   ┆ 9.625 ┆ 255.0 ┆ 6.516 │\n",
       "│ 5%  ┆ l   ┆ 0.0 ┆ 6.0 ┆ 6.0 ┆     ┆     ┆        ┆ 692e6 ┆ 9.0   ┆       ┆ 5603e ┆       ┆ 5203e │\n",
       "│     ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆ 7     ┆       ┆ 7     │\n",
       "│ 99% ┆ nul ┆ 206 ┆ 209 ┆ 209 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 5.928 ┆ 33499 ┆ 1.0   ┆ 9.754 ┆ 255.0 ┆ 6.616 │\n",
       "│     ┆ l   ┆ 1.0 ┆ 2.0 ┆ 6.0 ┆     ┆     ┆        ┆ 811e6 ┆ 0.0   ┆       ┆ 8591e ┆       ┆ 785e7 │\n",
       "│     ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆ 7     ┆       ┆       │\n",
       "│ max ┆ [N- ┆ 208 ┆ 210 ┆ 210 ┆ 1.0 ┆ 1.0 ┆ 1.0    ┆ 5.971 ┆ 50017 ┆ 7.0   ┆ 9.841 ┆ 255.0 ┆ 6.683 │\n",
       "│     ┆ ]=[ ┆ 4.0 ┆ 9.0 ┆ 9.0 ┆     ┆     ┆        ┆ 684e6 ┆ 0.0   ┆       ┆ 4971e ┆       ┆ 6164e │\n",
       "│     ┆ N+] ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆ 7     ┆       ┆ 7     │\n",
       "│     ┆ =NC ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ CC[ ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ C@H ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ ](N ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c1n ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(N ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c2n ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ nn… ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "└─────┴─────┴─────┴─────┴─────┴─────┴─────┴────────┴───────┴───────┴───────┴───────┴───────┴───────┘"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Test 2+3 set statistic:\n"
     ]
    },
    {
     "data": {
      "text/html": [
       "<div><style>\n",
       ".dataframe > thead > tr,\n",
       ".dataframe > tbody > tr {\n",
       "  text-align: right;\n",
       "  white-space: pre-wrap;\n",
       "}\n",
       "</style>\n",
       "<small>shape: (1, 12)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>subset</th></tr><tr><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td></tr></thead><tbody><tr><td>126006</td><td>238</td><td>601</td><td>765</td><td>2</td><td>2</td><td>2</td><td>52919</td><td>2092</td><td>5</td><td>126006</td><td>2</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (1, 12)\n",
       "┌──────────┬─────┬─────┬─────┬──────┬─────┬─────┬───────────┬──────────┬───────┬──────────┬────────┐\n",
       "│ molecule ┆ bb1 ┆ bb2 ┆ bb3 ┆ BRD4 ┆ HSA ┆ sEH ┆ scaffold_ ┆ mol_per_ ┆ label ┆ ori_inde ┆ subset │\n",
       "│ ---      ┆ --- ┆ --- ┆ --- ┆ ---  ┆ --- ┆ --- ┆ idx       ┆ scaf     ┆ ---   ┆ x        ┆ ---    │\n",
       "│ u32      ┆ u32 ┆ u32 ┆ u32 ┆ u32  ┆ u32 ┆ u32 ┆ ---       ┆ ---      ┆ u32   ┆ ---      ┆ u32    │\n",
       "│          ┆     ┆     ┆     ┆      ┆     ┆     ┆ u32       ┆ u32      ┆       ┆ u32      ┆        │\n",
       "╞══════════╪═════╪═════╪═════╪══════╪═════╪═════╪═══════════╪══════════╪═══════╪══════════╪════════╡\n",
       "│ 126006   ┆ 238 ┆ 601 ┆ 765 ┆ 2    ┆ 2   ┆ 2   ┆ 52919     ┆ 2092     ┆ 5     ┆ 126006   ┆ 2      │\n",
       "└──────────┴─────┴─────┴─────┴──────┴─────┴─────┴───────────┴──────────┴───────┴──────────┴────────┘"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
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     "data": {
      "text/html": [
       "<div><style>\n",
       ".dataframe > thead > tr,\n",
       ".dataframe > tbody > tr {\n",
       "  text-align: right;\n",
       "  white-space: pre-wrap;\n",
       "}\n",
       "</style>\n",
       "<small>shape: (17, 13)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>statistic</th><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>subset</th></tr><tr><td>str</td><td>str</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td></tr></thead><tbody><tr><td>&quot;count&quot;</td><td>&quot;126006&quot;</td><td>126006.0</td><td>126006.0</td><td>126006.0</td><td>126006.0</td><td>126006.0</td><td>126006.0</td><td>126006.0</td><td>126006.0</td><td>126006.0</td><td>126006.0</td><td>126006.0</td></tr><tr><td>&quot;null_count&quot;</td><td>&quot;0&quot;</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td></tr><tr><td>&quot;mean&quot;</td><td>null</td><td>1068.816279</td><td>1109.436559</td><td>1032.849404</td><td>0.004571</td><td>0.004627</td><td>0.007492</td><td>3.0306e6</td><td>8530.400735</td><td>0.03503</td><td>4.9976e7</td><td>2.569886</td></tr><tr><td>&quot;std&quot;</td><td>null</td><td>593.207081</td><td>606.972168</td><td>601.56613</td><td>0.067456</td><td>0.067863</td><td>0.08623</td><td>1.6334e6</td><td>42464.594824</td><td>0.317791</td><td>2.8997e7</td><td>0.495094</td></tr><tr><td>&quot;min&quot;</td><td>&quot;C#CCOc1ccc(CNc…</td><td>7.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>12.0</td><td>1.0</td><td>0.0</td><td>364453.0</td><td>2.0</td></tr><tr><td>&quot;1%&quot;</td><td>null</td><td>21.0</td><td>26.0</td><td>9.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>60247.0</td><td>1.0</td><td>0.0</td><td>1.234757e6</td><td>2.0</td></tr><tr><td>&quot;2.5%&quot;</td><td>null</td><td>76.0</td><td>46.0</td><td>34.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>170662.0</td><td>1.0</td><td>0.0</td><td>2.53394e6</td><td>2.0</td></tr><tr><td>&quot;5%&quot;</td><td>null</td><td>138.0</td><td>92.0</td><td>92.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>355565.0</td><td>2.0</td><td>0.0</td><td>4.64922e6</td><td>2.0</td></tr><tr><td>&quot;10%&quot;</td><td>null</td><td>271.0</td><td>207.0</td><td>215.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>690948.0</td><td>6.0</td><td>0.0</td><td>9.96228e6</td><td>2.0</td></tr><tr><td>&quot;25%&quot;</td><td>null</td><td>556.0</td><td>626.0</td><td>534.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>1.729429e6</td><td>47.0</td><td>0.0</td><td>2.4576558e7</td><td>2.0</td></tr><tr><td>&quot;50%&quot;</td><td>null</td><td>1066.0</td><td>1143.0</td><td>1049.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>3.033146e6</td><td>235.0</td><td>0.0</td><td>4.9899715e7</td><td>3.0</td></tr><tr><td>&quot;75%&quot;</td><td>null</td><td>1600.0</td><td>1606.0</td><td>1515.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>4.356454e6</td><td>1824.0</td><td>0.0</td><td>7.6540943e7</td><td>3.0</td></tr><tr><td>&quot;90%&quot;</td><td>null</td><td>1912.0</td><td>1939.0</td><td>1880.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.240464e6</td><td>7314.0</td><td>0.0</td><td>8.9362139e7</td><td>3.0</td></tr><tr><td>&quot;95%&quot;</td><td>null</td><td>2011.0</td><td>1998.0</td><td>2012.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.638946e6</td><td>25094.0</td><td>0.0</td><td>9.4004422e7</td><td>3.0</td></tr><tr><td>&quot;97.5%&quot;</td><td>null</td><td>2042.0</td><td>2043.0</td><td>2069.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.817564e6</td><td>75951.0</td><td>0.0</td><td>9.6286542e7</td><td>3.0</td></tr><tr><td>&quot;99%&quot;</td><td>null</td><td>2061.0</td><td>2089.0</td><td>2096.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.917674e6</td><td>237652.0</td><td>1.0</td><td>9.75118e7</td><td>3.0</td></tr><tr><td>&quot;max&quot;</td><td>&quot;[N-]=[N+]=NCCC…</td><td>2084.0</td><td>2109.0</td><td>2109.0</td><td>1.0</td><td>1.0</td><td>1.0</td><td>5.971604e6</td><td>500170.0</td><td>4.0</td><td>9.8414887e7</td><td>3.0</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (17, 13)\n",
       "┌─────┬─────┬─────┬────────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┐\n",
       "│ sta ┆ mol ┆ bb1 ┆ bb2    ┆ bb3   ┆ BRD4  ┆ HSA   ┆ sEH   ┆ scaff ┆ mol_p ┆ label ┆ ori_i ┆ subse │\n",
       "│ tis ┆ ecu ┆ --- ┆ ---    ┆ ---   ┆ ---   ┆ ---   ┆ ---   ┆ old_i ┆ er_sc ┆ ---   ┆ ndex  ┆ t     │\n",
       "│ tic ┆ le  ┆ f64 ┆ f64    ┆ f64   ┆ f64   ┆ f64   ┆ f64   ┆ dx    ┆ af    ┆ f64   ┆ ---   ┆ ---   │\n",
       "│ --- ┆ --- ┆     ┆        ┆       ┆       ┆       ┆       ┆ ---   ┆ ---   ┆       ┆ f64   ┆ f64   │\n",
       "│ str ┆ str ┆     ┆        ┆       ┆       ┆       ┆       ┆ f64   ┆ f64   ┆       ┆       ┆       │\n",
       "╞═════╪═════╪═════╪════════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╡\n",
       "│ cou ┆ 126 ┆ 126 ┆ 126006 ┆ 12600 ┆ 12600 ┆ 12600 ┆ 12600 ┆ 12600 ┆ 12600 ┆ 12600 ┆ 12600 ┆ 12600 │\n",
       "│ nt  ┆ 006 ┆ 006 ┆ .0     ┆ 6.0   ┆ 6.0   ┆ 6.0   ┆ 6.0   ┆ 6.0   ┆ 6.0   ┆ 6.0   ┆ 6.0   ┆ 6.0   │\n",
       "│     ┆     ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ nul ┆ 0   ┆ 0.0 ┆ 0.0    ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   │\n",
       "│ l_c ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ oun ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ t   ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ mea ┆ nul ┆ 106 ┆ 1109.4 ┆ 1032. ┆ 0.004 ┆ 0.004 ┆ 0.007 ┆ 3.030 ┆ 8530. ┆ 0.035 ┆ 4.997 ┆ 2.569 │\n",
       "│ n   ┆ l   ┆ 8.8 ┆ 36559  ┆ 84940 ┆ 571   ┆ 627   ┆ 492   ┆ 6e6   ┆ 40073 ┆ 03    ┆ 6e7   ┆ 886   │\n",
       "│     ┆     ┆ 162 ┆        ┆ 4     ┆       ┆       ┆       ┆       ┆ 5     ┆       ┆       ┆       │\n",
       "│     ┆     ┆ 79  ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ std ┆ nul ┆ 593 ┆ 606.97 ┆ 601.5 ┆ 0.067 ┆ 0.067 ┆ 0.086 ┆ 1.633 ┆ 42464 ┆ 0.317 ┆ 2.899 ┆ 0.495 │\n",
       "│     ┆ l   ┆ .20 ┆ 2168   ┆ 6613  ┆ 456   ┆ 863   ┆ 23    ┆ 4e6   ┆ .5948 ┆ 791   ┆ 7e7   ┆ 094   │\n",
       "│     ┆     ┆ 708 ┆        ┆       ┆       ┆       ┆       ┆       ┆ 24    ┆       ┆       ┆       │\n",
       "│     ┆     ┆ 1   ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ min ┆ C#C ┆ 7.0 ┆ 0.0    ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 12.0  ┆ 1.0   ┆ 0.0   ┆ 36445 ┆ 2.0   │\n",
       "│     ┆ COc ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 3.0   ┆       │\n",
       "│     ┆ 1cc ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(C ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ Nc2 ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ nc( ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ NCC ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ #CC ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ C)n ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(N ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c3… ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ 1%  ┆ nul ┆ 21. ┆ 26.0   ┆ 9.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 60247 ┆ 1.0   ┆ 0.0   ┆ 1.234 ┆ 2.0   │\n",
       "│     ┆ l   ┆ 0   ┆        ┆       ┆       ┆       ┆       ┆ .0    ┆       ┆       ┆ 757e6 ┆       │\n",
       "│ 2.5 ┆ nul ┆ 76. ┆ 46.0   ┆ 34.0  ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 17066 ┆ 1.0   ┆ 0.0   ┆ 2.533 ┆ 2.0   │\n",
       "│ %   ┆ l   ┆ 0   ┆        ┆       ┆       ┆       ┆       ┆ 2.0   ┆       ┆       ┆ 94e6  ┆       │\n",
       "│ 5%  ┆ nul ┆ 138 ┆ 92.0   ┆ 92.0  ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 35556 ┆ 2.0   ┆ 0.0   ┆ 4.649 ┆ 2.0   │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 5.0   ┆       ┆       ┆ 22e6  ┆       │\n",
       "│ 10% ┆ nul ┆ 271 ┆ 207.0  ┆ 215.0 ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 69094 ┆ 6.0   ┆ 0.0   ┆ 9.962 ┆ 2.0   │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 8.0   ┆       ┆       ┆ 28e6  ┆       │\n",
       "│ 25% ┆ nul ┆ 556 ┆ 626.0  ┆ 534.0 ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 1.729 ┆ 47.0  ┆ 0.0   ┆ 2.457 ┆ 2.0   │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 429e6 ┆       ┆       ┆ 6558e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 50% ┆ nul ┆ 106 ┆ 1143.0 ┆ 1049. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 3.033 ┆ 235.0 ┆ 0.0   ┆ 4.989 ┆ 3.0   │\n",
       "│     ┆ l   ┆ 6.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 146e6 ┆       ┆       ┆ 9715e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 75% ┆ nul ┆ 160 ┆ 1606.0 ┆ 1515. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 4.356 ┆ 1824. ┆ 0.0   ┆ 7.654 ┆ 3.0   │\n",
       "│     ┆ l   ┆ 0.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 454e6 ┆ 0     ┆       ┆ 0943e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 90% ┆ nul ┆ 191 ┆ 1939.0 ┆ 1880. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.240 ┆ 7314. ┆ 0.0   ┆ 8.936 ┆ 3.0   │\n",
       "│     ┆ l   ┆ 2.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 464e6 ┆ 0     ┆       ┆ 2139e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 95% ┆ nul ┆ 201 ┆ 1998.0 ┆ 2012. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.638 ┆ 25094 ┆ 0.0   ┆ 9.400 ┆ 3.0   │\n",
       "│     ┆ l   ┆ 1.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 946e6 ┆ .0    ┆       ┆ 4422e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 97. ┆ nul ┆ 204 ┆ 2043.0 ┆ 2069. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.817 ┆ 75951 ┆ 0.0   ┆ 9.628 ┆ 3.0   │\n",
       "│ 5%  ┆ l   ┆ 2.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 564e6 ┆ .0    ┆       ┆ 6542e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 99% ┆ nul ┆ 206 ┆ 2089.0 ┆ 2096. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.917 ┆ 23765 ┆ 1.0   ┆ 9.751 ┆ 3.0   │\n",
       "│     ┆ l   ┆ 1.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 674e6 ┆ 2.0   ┆       ┆ 18e7  ┆       │\n",
       "│ max ┆ [N- ┆ 208 ┆ 2109.0 ┆ 2109. ┆ 1.0   ┆ 1.0   ┆ 1.0   ┆ 5.971 ┆ 50017 ┆ 4.0   ┆ 9.841 ┆ 3.0   │\n",
       "│     ┆ ]=[ ┆ 4.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 604e6 ┆ 0.0   ┆       ┆ 4887e ┆       │\n",
       "│     ┆ N+] ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│     ┆ =NC ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ CC[ ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ C@H ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ ](N ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c1n ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(N ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c2n ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ cc… ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "└─────┴─────┴─────┴────────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┘"
      ]
     },
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    {
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     "output_type": "stream",
     "text": [
      "Final Test set statistic:\n"
     ]
    },
    {
     "data": {
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       "<div><style>\n",
       ".dataframe > thead > tr,\n",
       ".dataframe > tbody > tr {\n",
       "  text-align: right;\n",
       "  white-space: pre-wrap;\n",
       "}\n",
       "</style>\n",
       "<small>shape: (1, 12)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>subset</th></tr><tr><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td></tr></thead><tbody><tr><td>31705451</td><td>271</td><td>693</td><td>872</td><td>2</td><td>2</td><td>2</td><td>2560137</td><td>2388</td><td>8</td><td>31705451</td><td>4</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (1, 12)\n",
       "┌──────────┬─────┬─────┬─────┬──────┬─────┬─────┬───────────┬──────────┬───────┬──────────┬────────┐\n",
       "│ molecule ┆ bb1 ┆ bb2 ┆ bb3 ┆ BRD4 ┆ HSA ┆ sEH ┆ scaffold_ ┆ mol_per_ ┆ label ┆ ori_inde ┆ subset │\n",
       "│ ---      ┆ --- ┆ --- ┆ --- ┆ ---  ┆ --- ┆ --- ┆ idx       ┆ scaf     ┆ ---   ┆ x        ┆ ---    │\n",
       "│ u32      ┆ u32 ┆ u32 ┆ u32 ┆ u32  ┆ u32 ┆ u32 ┆ ---       ┆ ---      ┆ u32   ┆ ---      ┆ u32    │\n",
       "│          ┆     ┆     ┆     ┆      ┆     ┆     ┆ u32       ┆ u32      ┆       ┆ u32      ┆        │\n",
       "╞══════════╪═════╪═════╪═════╪══════╪═════╪═════╪═══════════╪══════════╪═══════╪══════════╪════════╡\n",
       "│ 31705451 ┆ 271 ┆ 693 ┆ 872 ┆ 2    ┆ 2   ┆ 2   ┆ 2560137   ┆ 2388     ┆ 8     ┆ 31705451 ┆ 4      │\n",
       "└──────────┴─────┴─────┴─────┴──────┴─────┴─────┴───────────┴──────────┴───────┴──────────┴────────┘"
      ]
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       "}\n",
       "</style>\n",
       "<small>shape: (17, 13)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>statistic</th><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>subset</th></tr><tr><td>str</td><td>str</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td></tr></thead><tbody><tr><td>&quot;count&quot;</td><td>&quot;31705451&quot;</td><td>3.1705451e7</td><td>3.1705451e7</td><td>3.1705451e7</td><td>3.1705451e7</td><td>3.1705451e7</td><td>3.1705451e7</td><td>3.1705451e7</td><td>3.1705451e7</td><td>3.1705451e7</td><td>3.1705451e7</td><td>3.1705451e7</td></tr><tr><td>&quot;null_count&quot;</td><td>&quot;0&quot;</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td></tr><tr><td>&quot;mean&quot;</td><td>null</td><td>1119.568927</td><td>1070.092052</td><td>1070.09145</td><td>0.004372</td><td>0.003869</td><td>0.006901</td><td>3.0424e6</td><td>18398.32598</td><td>0.032127</td><td>4.8625e7</td><td>1.000756</td></tr><tr><td>&quot;std&quot;</td><td>null</td><td>587.48397</td><td>616.031136</td><td>613.155552</td><td>0.065976</td><td>0.062085</td><td>0.082785</td><td>1.7257e6</td><td>64986.265685</td><td>0.307038</td><td>2.7684e7</td><td>0.127479</td></tr><tr><td>&quot;min&quot;</td><td>&quot;C#CCOc1ccc(CNc…</td><td>7.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>1.0</td><td>0.0</td><td>0.0</td><td>0.0</td></tr><tr><td>&quot;1%&quot;</td><td>null</td><td>36.0</td><td>25.0</td><td>20.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>68587.0</td><td>1.0</td><td>0.0</td><td>317055.0</td><td>1.0</td></tr><tr><td>&quot;2.5%&quot;</td><td>null</td><td>76.0</td><td>49.0</td><td>45.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>158224.0</td><td>2.0</td><td>0.0</td><td>2.248638e6</td><td>1.0</td></tr><tr><td>&quot;5%&quot;</td><td>null</td><td>171.0</td><td>110.0</td><td>113.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>290045.0</td><td>3.0</td><td>0.0</td><td>5.508469e6</td><td>1.0</td></tr><tr><td>&quot;10%&quot;</td><td>null</td><td>346.0</td><td>154.0</td><td>206.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>614667.0</td><td>9.0</td><td>0.0</td><td>1.02036e7</td><td>1.0</td></tr><tr><td>&quot;25%&quot;</td><td>null</td><td>603.0</td><td>547.0</td><td>543.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>1.555939e6</td><td>72.0</td><td>0.0</td><td>2.6140722e7</td><td>1.0</td></tr><tr><td>&quot;50%&quot;</td><td>null</td><td>1120.0</td><td>1118.0</td><td>1118.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>3.06292e6</td><td>485.0</td><td>0.0</td><td>4.7372226e7</td><td>1.0</td></tr><tr><td>&quot;75%&quot;</td><td>null</td><td>1640.0</td><td>1596.0</td><td>1597.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>4.583912e6</td><td>4754.0</td><td>0.0</td><td>7.3393095e7</td><td>1.0</td></tr><tr><td>&quot;90%&quot;</td><td>null</td><td>1902.0</td><td>1882.0</td><td>1894.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.39984e6</td><td>29488.0</td><td>0.0</td><td>8.8202615e7</td><td>1.0</td></tr><tr><td>&quot;95%&quot;</td><td>null</td><td>2002.0</td><td>1991.0</td><td>2004.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.688598e6</td><td>92829.0</td><td>0.0</td><td>9.3466996e7</td><td>1.0</td></tr><tr><td>&quot;97.5%&quot;</td><td>null</td><td>2050.0</td><td>2064.0</td><td>2070.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.852459e6</td><td>237652.0</td><td>0.0</td><td>9.5380665e7</td><td>1.0</td></tr><tr><td>&quot;99%&quot;</td><td>null</td><td>2059.0</td><td>2086.0</td><td>2091.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.929438e6</td><td>413576.0</td><td>1.0</td><td>9.7030186e7</td><td>1.0</td></tr><tr><td>&quot;max&quot;</td><td>&quot;[N-]=[N+]=NCCC…</td><td>2084.0</td><td>2109.0</td><td>2109.0</td><td>1.0</td><td>1.0</td><td>1.0</td><td>5.971682e6</td><td>500170.0</td><td>7.0</td><td>9.8415609e7</td><td>3.0</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (17, 13)\n",
       "┌─────┬─────┬─────┬────────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┐\n",
       "│ sta ┆ mol ┆ bb1 ┆ bb2    ┆ bb3   ┆ BRD4  ┆ HSA   ┆ sEH   ┆ scaff ┆ mol_p ┆ label ┆ ori_i ┆ subse │\n",
       "│ tis ┆ ecu ┆ --- ┆ ---    ┆ ---   ┆ ---   ┆ ---   ┆ ---   ┆ old_i ┆ er_sc ┆ ---   ┆ ndex  ┆ t     │\n",
       "│ tic ┆ le  ┆ f64 ┆ f64    ┆ f64   ┆ f64   ┆ f64   ┆ f64   ┆ dx    ┆ af    ┆ f64   ┆ ---   ┆ ---   │\n",
       "│ --- ┆ --- ┆     ┆        ┆       ┆       ┆       ┆       ┆ ---   ┆ ---   ┆       ┆ f64   ┆ f64   │\n",
       "│ str ┆ str ┆     ┆        ┆       ┆       ┆       ┆       ┆ f64   ┆ f64   ┆       ┆       ┆       │\n",
       "╞═════╪═════╪═════╪════════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╡\n",
       "│ cou ┆ 317 ┆ 3.1 ┆ 3.1705 ┆ 3.170 ┆ 3.170 ┆ 3.170 ┆ 3.170 ┆ 3.170 ┆ 3.170 ┆ 3.170 ┆ 3.170 ┆ 3.170 │\n",
       "│ nt  ┆ 054 ┆ 705 ┆ 451e7  ┆ 5451e ┆ 5451e ┆ 5451e ┆ 5451e ┆ 5451e ┆ 5451e ┆ 5451e ┆ 5451e ┆ 5451e │\n",
       "│     ┆ 51  ┆ 451 ┆        ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     │\n",
       "│     ┆     ┆ e7  ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ nul ┆ 0   ┆ 0.0 ┆ 0.0    ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   │\n",
       "│ l_c ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ oun ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ t   ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ mea ┆ nul ┆ 111 ┆ 1070.0 ┆ 1070. ┆ 0.004 ┆ 0.003 ┆ 0.006 ┆ 3.042 ┆ 18398 ┆ 0.032 ┆ 4.862 ┆ 1.000 │\n",
       "│ n   ┆ l   ┆ 9.5 ┆ 92052  ┆ 09145 ┆ 372   ┆ 869   ┆ 901   ┆ 4e6   ┆ .3259 ┆ 127   ┆ 5e7   ┆ 756   │\n",
       "│     ┆     ┆ 689 ┆        ┆       ┆       ┆       ┆       ┆       ┆ 8     ┆       ┆       ┆       │\n",
       "│     ┆     ┆ 27  ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ std ┆ nul ┆ 587 ┆ 616.03 ┆ 613.1 ┆ 0.065 ┆ 0.062 ┆ 0.082 ┆ 1.725 ┆ 64986 ┆ 0.307 ┆ 2.768 ┆ 0.127 │\n",
       "│     ┆ l   ┆ .48 ┆ 1136   ┆ 55552 ┆ 976   ┆ 085   ┆ 785   ┆ 7e6   ┆ .2656 ┆ 038   ┆ 4e7   ┆ 479   │\n",
       "│     ┆     ┆ 397 ┆        ┆       ┆       ┆       ┆       ┆       ┆ 85    ┆       ┆       ┆       │\n",
       "│ min ┆ C#C ┆ 7.0 ┆ 0.0    ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 1.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   │\n",
       "│     ┆ COc ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ 1cc ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(C ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ Nc2 ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ nc( ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ NC( ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ =N) ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ CCC ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ N)n ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(… ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ 1%  ┆ nul ┆ 36. ┆ 25.0   ┆ 20.0  ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 68587 ┆ 1.0   ┆ 0.0   ┆ 31705 ┆ 1.0   │\n",
       "│     ┆ l   ┆ 0   ┆        ┆       ┆       ┆       ┆       ┆ .0    ┆       ┆       ┆ 5.0   ┆       │\n",
       "│ 2.5 ┆ nul ┆ 76. ┆ 49.0   ┆ 45.0  ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 15822 ┆ 2.0   ┆ 0.0   ┆ 2.248 ┆ 1.0   │\n",
       "│ %   ┆ l   ┆ 0   ┆        ┆       ┆       ┆       ┆       ┆ 4.0   ┆       ┆       ┆ 638e6 ┆       │\n",
       "│ 5%  ┆ nul ┆ 171 ┆ 110.0  ┆ 113.0 ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 29004 ┆ 3.0   ┆ 0.0   ┆ 5.508 ┆ 1.0   │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 5.0   ┆       ┆       ┆ 469e6 ┆       │\n",
       "│ 10% ┆ nul ┆ 346 ┆ 154.0  ┆ 206.0 ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 61466 ┆ 9.0   ┆ 0.0   ┆ 1.020 ┆ 1.0   │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 7.0   ┆       ┆       ┆ 36e7  ┆       │\n",
       "│ 25% ┆ nul ┆ 603 ┆ 547.0  ┆ 543.0 ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 1.555 ┆ 72.0  ┆ 0.0   ┆ 2.614 ┆ 1.0   │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 939e6 ┆       ┆       ┆ 0722e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 50% ┆ nul ┆ 112 ┆ 1118.0 ┆ 1118. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 3.062 ┆ 485.0 ┆ 0.0   ┆ 4.737 ┆ 1.0   │\n",
       "│     ┆ l   ┆ 0.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 92e6  ┆       ┆       ┆ 2226e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 75% ┆ nul ┆ 164 ┆ 1596.0 ┆ 1597. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 4.583 ┆ 4754. ┆ 0.0   ┆ 7.339 ┆ 1.0   │\n",
       "│     ┆ l   ┆ 0.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 912e6 ┆ 0     ┆       ┆ 3095e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 90% ┆ nul ┆ 190 ┆ 1882.0 ┆ 1894. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.399 ┆ 29488 ┆ 0.0   ┆ 8.820 ┆ 1.0   │\n",
       "│     ┆ l   ┆ 2.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 84e6  ┆ .0    ┆       ┆ 2615e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 95% ┆ nul ┆ 200 ┆ 1991.0 ┆ 2004. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.688 ┆ 92829 ┆ 0.0   ┆ 9.346 ┆ 1.0   │\n",
       "│     ┆ l   ┆ 2.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 598e6 ┆ .0    ┆       ┆ 6996e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 97. ┆ nul ┆ 205 ┆ 2064.0 ┆ 2070. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.852 ┆ 23765 ┆ 0.0   ┆ 9.538 ┆ 1.0   │\n",
       "│ 5%  ┆ l   ┆ 0.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 459e6 ┆ 2.0   ┆       ┆ 0665e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 99% ┆ nul ┆ 205 ┆ 2086.0 ┆ 2091. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.929 ┆ 41357 ┆ 1.0   ┆ 9.703 ┆ 1.0   │\n",
       "│     ┆ l   ┆ 9.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 438e6 ┆ 6.0   ┆       ┆ 0186e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ max ┆ [N- ┆ 208 ┆ 2109.0 ┆ 2109. ┆ 1.0   ┆ 1.0   ┆ 1.0   ┆ 5.971 ┆ 50017 ┆ 7.0   ┆ 9.841 ┆ 3.0   │\n",
       "│     ┆ ]=[ ┆ 4.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 682e6 ┆ 0.0   ┆       ┆ 5609e ┆       │\n",
       "│     ┆ N+] ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│     ┆ =NC ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ CC[ ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ C@H ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ ](N ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c1n ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(N ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c2n ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ oc… ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "└─────┴─────┴─────┴────────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┘"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Final Train set statistic:\n"
     ]
    },
    {
     "data": {
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       "<div><style>\n",
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       "</style>\n",
       "<small>shape: (1, 13)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>subset</th><th>index</th></tr><tr><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td></tr></thead><tbody><tr><td>66710159</td><td>238</td><td>601</td><td>769</td><td>2</td><td>2</td><td>2</td><td>4359915</td><td>2387</td><td>8</td><td>66710159</td><td>1</td><td>66710159</td></tr></tbody></table></div>"
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      "text/plain": [
       "shape: (1, 13)\n",
       "┌────────┬─────┬─────┬─────┬──────┬─────┬─────┬────────┬────────┬───────┬────────┬────────┬────────┐\n",
       "│ molecu ┆ bb1 ┆ bb2 ┆ bb3 ┆ BRD4 ┆ HSA ┆ sEH ┆ scaffo ┆ mol_pe ┆ label ┆ ori_in ┆ subset ┆ index  │\n",
       "│ le     ┆ --- ┆ --- ┆ --- ┆ ---  ┆ --- ┆ --- ┆ ld_idx ┆ r_scaf ┆ ---   ┆ dex    ┆ ---    ┆ ---    │\n",
       "│ ---    ┆ u32 ┆ u32 ┆ u32 ┆ u32  ┆ u32 ┆ u32 ┆ ---    ┆ ---    ┆ u32   ┆ ---    ┆ u32    ┆ u32    │\n",
       "│ u32    ┆     ┆     ┆     ┆      ┆     ┆     ┆ u32    ┆ u32    ┆       ┆ u32    ┆        ┆        │\n",
       "╞════════╪═════╪═════╪═════╪══════╪═════╪═════╪════════╪════════╪═══════╪════════╪════════╪════════╡\n",
       "│ 667101 ┆ 238 ┆ 601 ┆ 769 ┆ 2    ┆ 2   ┆ 2   ┆ 435991 ┆ 2387   ┆ 8     ┆ 667101 ┆ 1      ┆ 667101 │\n",
       "│ 59     ┆     ┆     ┆     ┆      ┆     ┆     ┆ 5      ┆        ┆       ┆ 59     ┆        ┆ 59     │\n",
       "└────────┴─────┴─────┴─────┴──────┴─────┴─────┴────────┴────────┴───────┴────────┴────────┴────────┘"
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    {
     "data": {
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       "}\n",
       "</style>\n",
       "<small>shape: (17, 14)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>statistic</th><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>subset</th><th>index</th></tr><tr><td>str</td><td>str</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td></tr></thead><tbody><tr><td>&quot;count&quot;</td><td>&quot;66710159&quot;</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td></tr><tr><td>&quot;null_count&quot;</td><td>&quot;0&quot;</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td></tr><tr><td>&quot;mean&quot;</td><td>null</td><td>1074.413092</td><td>1079.332427</td><td>1033.021232</td><td>0.004772</td><td>0.004283</td><td>0.007581</td><td>3.0227e6</td><td>14104.587721</td><td>0.035236</td><td>4.9485e7</td><td>255.0</td><td>3.3417e7</td></tr><tr><td>&quot;std&quot;</td><td>null</td><td>591.517029</td><td>609.725897</td><td>610.571276</td><td>0.068916</td><td>0.065305</td><td>0.086739</td><td>1.7249e6</td><td>55811.110771</td><td>0.321424</td><td>2.8744e7</td><td>0.0</td><td>1.9294e7</td></tr><tr><td>&quot;min&quot;</td><td>&quot;C#CCOc1ccc(CNc…</td><td>7.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>2.0</td><td>1.0</td><td>0.0</td><td>363110.0</td><td>255.0</td><td>0.0</td></tr><tr><td>&quot;1%&quot;</td><td>null</td><td>21.0</td><td>26.0</td><td>15.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>63750.0</td><td>1.0</td><td>0.0</td><td>1.227679e6</td><td>255.0</td><td>668354.0</td></tr><tr><td>&quot;2.5%&quot;</td><td>null</td><td>76.0</td><td>45.0</td><td>44.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>155462.0</td><td>1.0</td><td>0.0</td><td>2.523782e6</td><td>255.0</td><td>1.670883e6</td></tr><tr><td>&quot;5%&quot;</td><td>null</td><td>141.0</td><td>90.0</td><td>98.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>286317.0</td><td>3.0</td><td>0.0</td><td>4.686871e6</td><td>255.0</td><td>3.341846e6</td></tr><tr><td>&quot;10%&quot;</td><td>null</td><td>273.0</td><td>158.0</td><td>205.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>606564.0</td><td>8.0</td><td>0.0</td><td>9.734228e6</td><td>255.0</td><td>6.683334e6</td></tr><tr><td>&quot;25%&quot;</td><td>null</td><td>557.0</td><td>586.0</td><td>505.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>1.54123e6</td><td>48.0</td><td>0.0</td><td>2.3785911e7</td><td>255.0</td><td>1.6708368e7</td></tr><tr><td>&quot;50%&quot;</td><td>null</td><td>1066.0</td><td>1110.0</td><td>1033.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>3.022122e6</td><td>348.0</td><td>0.0</td><td>5.011534e7</td><td>255.0</td><td>3.3418387e7</td></tr><tr><td>&quot;75%&quot;</td><td>null</td><td>1600.0</td><td>1580.0</td><td>1541.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>4.551733e6</td><td>3657.0</td><td>0.0</td><td>7.4624815e7</td><td>255.0</td><td>5.0124904e7</td></tr><tr><td>&quot;90%&quot;</td><td>null</td><td>1922.0</td><td>1917.0</td><td>1890.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.387615e6</td><td>18348.0</td><td>0.0</td><td>8.8679775e7</td><td>255.0</td><td>6.0151414e7</td></tr><tr><td>&quot;95%&quot;</td><td>null</td><td>2013.0</td><td>2010.0</td><td>2012.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.684055e6</td><td>63850.0</td><td>0.0</td><td>9.3731906e7</td><td>255.0</td><td>6.3493814e7</td></tr><tr><td>&quot;97.5%&quot;</td><td>null</td><td>2050.0</td><td>2066.0</td><td>2076.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.841692e6</td><td>176859.0</td><td>0.0</td><td>9.6255603e7</td><td>255.0</td><td>6.5165203e7</td></tr><tr><td>&quot;99%&quot;</td><td>null</td><td>2061.0</td><td>2092.0</td><td>2096.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.928811e6</td><td>334990.0</td><td>1.0</td><td>9.7548591e7</td><td>255.0</td><td>6.616785e7</td></tr><tr><td>&quot;max&quot;</td><td>&quot;[N-]=[N+]=NCCC…</td><td>2084.0</td><td>2109.0</td><td>2109.0</td><td>1.0</td><td>1.0</td><td>1.0</td><td>5.971684e6</td><td>500170.0</td><td>7.0</td><td>9.8414971e7</td><td>255.0</td><td>6.6836164e7</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (17, 14)\n",
       "┌─────┬─────┬─────┬─────┬─────┬─────┬─────┬────────┬───────┬───────┬───────┬───────┬───────┬───────┐\n",
       "│ sta ┆ mol ┆ bb1 ┆ bb2 ┆ bb3 ┆ BRD ┆ HSA ┆ sEH    ┆ scaff ┆ mol_p ┆ label ┆ ori_i ┆ subse ┆ index │\n",
       "│ tis ┆ ecu ┆ --- ┆ --- ┆ --- ┆ 4   ┆ --- ┆ ---    ┆ old_i ┆ er_sc ┆ ---   ┆ ndex  ┆ t     ┆ ---   │\n",
       "│ tic ┆ le  ┆ f64 ┆ f64 ┆ f64 ┆ --- ┆ f64 ┆ f64    ┆ dx    ┆ af    ┆ f64   ┆ ---   ┆ ---   ┆ f64   │\n",
       "│ --- ┆ --- ┆     ┆     ┆     ┆ f64 ┆     ┆        ┆ ---   ┆ ---   ┆       ┆ f64   ┆ f64   ┆       │\n",
       "│ str ┆ str ┆     ┆     ┆     ┆     ┆     ┆        ┆ f64   ┆ f64   ┆       ┆       ┆       ┆       │\n",
       "╞═════╪═════╪═════╪═════╪═════╪═════╪═════╪════════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╡\n",
       "│ cou ┆ 667 ┆ 6.6 ┆ 6.6 ┆ 6.6 ┆ 6.6 ┆ 6.6 ┆ 6.6710 ┆ 6.671 ┆ 6.671 ┆ 6.671 ┆ 6.671 ┆ 6.671 ┆ 6.671 │\n",
       "│ nt  ┆ 101 ┆ 710 ┆ 710 ┆ 710 ┆ 710 ┆ 710 ┆ 159e7  ┆ 0159e ┆ 0159e ┆ 0159e ┆ 0159e ┆ 0159e ┆ 0159e │\n",
       "│     ┆ 59  ┆ 159 ┆ 159 ┆ 159 ┆ 159 ┆ 159 ┆        ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     │\n",
       "│     ┆     ┆ e7  ┆ e7  ┆ e7  ┆ e7  ┆ e7  ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ nul ┆ 0   ┆ 0.0 ┆ 0.0 ┆ 0.0 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   │\n",
       "│ l_c ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ oun ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ t   ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ mea ┆ nul ┆ 107 ┆ 107 ┆ 103 ┆ 0.0 ┆ 0.0 ┆ 0.0075 ┆ 3.022 ┆ 14104 ┆ 0.035 ┆ 4.948 ┆ 255.0 ┆ 3.341 │\n",
       "│ n   ┆ l   ┆ 4.4 ┆ 9.3 ┆ 3.0 ┆ 047 ┆ 042 ┆ 81     ┆ 7e6   ┆ .5877 ┆ 236   ┆ 5e7   ┆       ┆ 7e7   │\n",
       "│     ┆     ┆ 130 ┆ 324 ┆ 212 ┆ 72  ┆ 83  ┆        ┆       ┆ 21    ┆       ┆       ┆       ┆       │\n",
       "│     ┆     ┆ 92  ┆ 27  ┆ 32  ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ std ┆ nul ┆ 591 ┆ 609 ┆ 610 ┆ 0.0 ┆ 0.0 ┆ 0.0867 ┆ 1.724 ┆ 55811 ┆ 0.321 ┆ 2.874 ┆ 0.0   ┆ 1.929 │\n",
       "│     ┆ l   ┆ .51 ┆ .72 ┆ .57 ┆ 689 ┆ 653 ┆ 39     ┆ 9e6   ┆ .1107 ┆ 424   ┆ 4e7   ┆       ┆ 4e7   │\n",
       "│     ┆     ┆ 702 ┆ 589 ┆ 127 ┆ 16  ┆ 05  ┆        ┆       ┆ 71    ┆       ┆       ┆       ┆       │\n",
       "│     ┆     ┆ 9   ┆ 7   ┆ 6   ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ min ┆ C#C ┆ 7.0 ┆ 0.0 ┆ 0.0 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 2.0   ┆ 1.0   ┆ 0.0   ┆ 36311 ┆ 255.0 ┆ 0.0   │\n",
       "│     ┆ COc ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆ 0.0   ┆       ┆       │\n",
       "│     ┆ 1cc ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(C ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ Nc2 ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ nc( ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ NC( ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ =N) ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ CCC ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ N)n ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(… ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ 1%  ┆ nul ┆ 21. ┆ 26. ┆ 15. ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 63750 ┆ 1.0   ┆ 0.0   ┆ 1.227 ┆ 255.0 ┆ 66835 │\n",
       "│     ┆ l   ┆ 0   ┆ 0   ┆ 0   ┆     ┆     ┆        ┆ .0    ┆       ┆       ┆ 679e6 ┆       ┆ 4.0   │\n",
       "│ 2.5 ┆ nul ┆ 76. ┆ 45. ┆ 44. ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 15546 ┆ 1.0   ┆ 0.0   ┆ 2.523 ┆ 255.0 ┆ 1.670 │\n",
       "│ %   ┆ l   ┆ 0   ┆ 0   ┆ 0   ┆     ┆     ┆        ┆ 2.0   ┆       ┆       ┆ 782e6 ┆       ┆ 883e6 │\n",
       "│ 5%  ┆ nul ┆ 141 ┆ 90. ┆ 98. ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 28631 ┆ 3.0   ┆ 0.0   ┆ 4.686 ┆ 255.0 ┆ 3.341 │\n",
       "│     ┆ l   ┆ .0  ┆ 0   ┆ 0   ┆     ┆     ┆        ┆ 7.0   ┆       ┆       ┆ 871e6 ┆       ┆ 846e6 │\n",
       "│ 10% ┆ nul ┆ 273 ┆ 158 ┆ 205 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 60656 ┆ 8.0   ┆ 0.0   ┆ 9.734 ┆ 255.0 ┆ 6.683 │\n",
       "│     ┆ l   ┆ .0  ┆ .0  ┆ .0  ┆     ┆     ┆        ┆ 4.0   ┆       ┆       ┆ 228e6 ┆       ┆ 334e6 │\n",
       "│ 25% ┆ nul ┆ 557 ┆ 586 ┆ 505 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 1.541 ┆ 48.0  ┆ 0.0   ┆ 2.378 ┆ 255.0 ┆ 1.670 │\n",
       "│     ┆ l   ┆ .0  ┆ .0  ┆ .0  ┆     ┆     ┆        ┆ 23e6  ┆       ┆       ┆ 5911e ┆       ┆ 8368e │\n",
       "│     ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆ 7     ┆       ┆ 7     │\n",
       "│ 50% ┆ nul ┆ 106 ┆ 111 ┆ 103 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 3.022 ┆ 348.0 ┆ 0.0   ┆ 5.011 ┆ 255.0 ┆ 3.341 │\n",
       "│     ┆ l   ┆ 6.0 ┆ 0.0 ┆ 3.0 ┆     ┆     ┆        ┆ 122e6 ┆       ┆       ┆ 534e7 ┆       ┆ 8387e │\n",
       "│     ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆ 7     │\n",
       "│ 75% ┆ nul ┆ 160 ┆ 158 ┆ 154 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 4.551 ┆ 3657. ┆ 0.0   ┆ 7.462 ┆ 255.0 ┆ 5.012 │\n",
       "│     ┆ l   ┆ 0.0 ┆ 0.0 ┆ 1.0 ┆     ┆     ┆        ┆ 733e6 ┆ 0     ┆       ┆ 4815e ┆       ┆ 4904e │\n",
       "│     ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆ 7     ┆       ┆ 7     │\n",
       "│ 90% ┆ nul ┆ 192 ┆ 191 ┆ 189 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 5.387 ┆ 18348 ┆ 0.0   ┆ 8.867 ┆ 255.0 ┆ 6.015 │\n",
       "│     ┆ l   ┆ 2.0 ┆ 7.0 ┆ 0.0 ┆     ┆     ┆        ┆ 615e6 ┆ .0    ┆       ┆ 9775e ┆       ┆ 1414e │\n",
       "│     ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆ 7     ┆       ┆ 7     │\n",
       "│ 95% ┆ nul ┆ 201 ┆ 201 ┆ 201 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 5.684 ┆ 63850 ┆ 0.0   ┆ 9.373 ┆ 255.0 ┆ 6.349 │\n",
       "│     ┆ l   ┆ 3.0 ┆ 0.0 ┆ 2.0 ┆     ┆     ┆        ┆ 055e6 ┆ .0    ┆       ┆ 1906e ┆       ┆ 3814e │\n",
       "│     ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆ 7     ┆       ┆ 7     │\n",
       "│ 97. ┆ nul ┆ 205 ┆ 206 ┆ 207 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 5.841 ┆ 17685 ┆ 0.0   ┆ 9.625 ┆ 255.0 ┆ 6.516 │\n",
       "│ 5%  ┆ l   ┆ 0.0 ┆ 6.0 ┆ 6.0 ┆     ┆     ┆        ┆ 692e6 ┆ 9.0   ┆       ┆ 5603e ┆       ┆ 5203e │\n",
       "│     ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆ 7     ┆       ┆ 7     │\n",
       "│ 99% ┆ nul ┆ 206 ┆ 209 ┆ 209 ┆ 0.0 ┆ 0.0 ┆ 0.0    ┆ 5.928 ┆ 33499 ┆ 1.0   ┆ 9.754 ┆ 255.0 ┆ 6.616 │\n",
       "│     ┆ l   ┆ 1.0 ┆ 2.0 ┆ 6.0 ┆     ┆     ┆        ┆ 811e6 ┆ 0.0   ┆       ┆ 8591e ┆       ┆ 785e7 │\n",
       "│     ┆     ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆ 7     ┆       ┆       │\n",
       "│ max ┆ [N- ┆ 208 ┆ 210 ┆ 210 ┆ 1.0 ┆ 1.0 ┆ 1.0    ┆ 5.971 ┆ 50017 ┆ 7.0   ┆ 9.841 ┆ 255.0 ┆ 6.683 │\n",
       "│     ┆ ]=[ ┆ 4.0 ┆ 9.0 ┆ 9.0 ┆     ┆     ┆        ┆ 684e6 ┆ 0.0   ┆       ┆ 4971e ┆       ┆ 6164e │\n",
       "│     ┆ N+] ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆ 7     ┆       ┆ 7     │\n",
       "│     ┆ =NC ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ CC[ ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ C@H ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ ](N ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c1n ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(N ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c2n ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ nn… ┆     ┆     ┆     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "└─────┴─────┴─────┴─────┴─────┴─────┴─────┴────────┴───────┴───────┴───────┴───────┴───────┴───────┘"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "final_train_df, final_test_df = train_test_split(train_df, test_only_bb_idxs, train_only_bb_idxs = None, random_state = 42)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "253bd521",
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "id": "faf6c1b3",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "((31705451, 12), (66710159, 12))"
      ]
     },
     "execution_count": 20,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "final_test_df.shape, final_train_df.shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "id": "36581a7e",
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "</style>\n",
       "<small>shape: (1, 3)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>BRD4</th><th>HSA</th><th>sEH</th></tr><tr><td>f64</td><td>f64</td><td>f64</td></tr></thead><tbody><tr><td>0.43719</td><td>0.386946</td><td>0.690096</td></tr></tbody></table></div>"
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      "text/plain": [
       "shape: (1, 3)\n",
       "┌─────────┬──────────┬──────────┐\n",
       "│ BRD4    ┆ HSA      ┆ sEH      │\n",
       "│ ---     ┆ ---      ┆ ---      │\n",
       "│ f64     ┆ f64      ┆ f64      │\n",
       "╞═════════╪══════════╪══════════╡\n",
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       "└─────────┴──────────┴──────────┘"
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     "metadata": {},
     "output_type": "display_data"
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       "}\n",
       "</style>\n",
       "<small>shape: (4, 2)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>subset</th><th>count</th></tr><tr><td>i32</td><td>u32</td></tr></thead><tbody><tr><td>0</td><td>173831</td></tr><tr><td>1</td><td>31405614</td></tr><tr><td>2</td><td>54197</td></tr><tr><td>3</td><td>71809</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (4, 2)\n",
       "┌────────┬──────────┐\n",
       "│ subset ┆ count    │\n",
       "│ ---    ┆ ---      │\n",
       "│ i32    ┆ u32      │\n",
       "╞════════╪══════════╡\n",
       "│ 0      ┆ 173831   │\n",
       "│ 1      ┆ 31405614 │\n",
       "│ 2      ┆ 54197    │\n",
       "│ 3      ┆ 71809    │\n",
       "└────────┴──────────┘"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/html": [
       "<div><style>\n",
       ".dataframe > thead > tr,\n",
       ".dataframe > tbody > tr {\n",
       "  text-align: right;\n",
       "  white-space: pre-wrap;\n",
       "}\n",
       "</style>\n",
       "<small>shape: (1, 12)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>subset</th></tr><tr><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td></tr></thead><tbody><tr><td>31705451</td><td>271</td><td>693</td><td>872</td><td>2</td><td>2</td><td>2</td><td>2560137</td><td>2388</td><td>8</td><td>31705451</td><td>4</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (1, 12)\n",
       "┌──────────┬─────┬─────┬─────┬──────┬─────┬─────┬───────────┬──────────┬───────┬──────────┬────────┐\n",
       "│ molecule ┆ bb1 ┆ bb2 ┆ bb3 ┆ BRD4 ┆ HSA ┆ sEH ┆ scaffold_ ┆ mol_per_ ┆ label ┆ ori_inde ┆ subset │\n",
       "│ ---      ┆ --- ┆ --- ┆ --- ┆ ---  ┆ --- ┆ --- ┆ idx       ┆ scaf     ┆ ---   ┆ x        ┆ ---    │\n",
       "│ u32      ┆ u32 ┆ u32 ┆ u32 ┆ u32  ┆ u32 ┆ u32 ┆ ---       ┆ ---      ┆ u32   ┆ ---      ┆ u32    │\n",
       "│          ┆     ┆     ┆     ┆      ┆     ┆     ┆ u32       ┆ u32      ┆       ┆ u32      ┆        │\n",
       "╞══════════╪═════╪═════╪═════╪══════╪═════╪═════╪═══════════╪══════════╪═══════╪══════════╪════════╡\n",
       "│ 31705451 ┆ 271 ┆ 693 ┆ 872 ┆ 2    ┆ 2   ┆ 2   ┆ 2560137   ┆ 2388     ┆ 8     ┆ 31705451 ┆ 4      │\n",
       "└──────────┴─────┴─────┴─────┴──────┴─────┴─────┴───────────┴──────────┴───────┴──────────┴────────┘"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/html": [
       "<div><style>\n",
       ".dataframe > thead > tr,\n",
       ".dataframe > tbody > tr {\n",
       "  text-align: right;\n",
       "  white-space: pre-wrap;\n",
       "}\n",
       "</style>\n",
       "<small>shape: (17, 13)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>statistic</th><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>subset</th></tr><tr><td>str</td><td>str</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td></tr></thead><tbody><tr><td>&quot;count&quot;</td><td>&quot;31705451&quot;</td><td>3.1705451e7</td><td>3.1705451e7</td><td>3.1705451e7</td><td>3.1705451e7</td><td>3.1705451e7</td><td>3.1705451e7</td><td>3.1705451e7</td><td>3.1705451e7</td><td>3.1705451e7</td><td>3.1705451e7</td><td>3.1705451e7</td></tr><tr><td>&quot;null_count&quot;</td><td>&quot;0&quot;</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td></tr><tr><td>&quot;mean&quot;</td><td>null</td><td>1119.568927</td><td>1070.092052</td><td>1070.09145</td><td>0.004372</td><td>0.003869</td><td>0.006901</td><td>3.0424e6</td><td>18398.32598</td><td>0.032127</td><td>4.8625e7</td><td>1.000756</td></tr><tr><td>&quot;std&quot;</td><td>null</td><td>587.48397</td><td>616.031136</td><td>613.155552</td><td>0.065976</td><td>0.062085</td><td>0.082785</td><td>1.7257e6</td><td>64986.265685</td><td>0.307038</td><td>2.7684e7</td><td>0.127479</td></tr><tr><td>&quot;min&quot;</td><td>&quot;C#CCOc1ccc(CNc…</td><td>7.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>1.0</td><td>0.0</td><td>0.0</td><td>0.0</td></tr><tr><td>&quot;1%&quot;</td><td>null</td><td>36.0</td><td>25.0</td><td>20.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>68587.0</td><td>1.0</td><td>0.0</td><td>317055.0</td><td>1.0</td></tr><tr><td>&quot;2.5%&quot;</td><td>null</td><td>76.0</td><td>49.0</td><td>45.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>158224.0</td><td>2.0</td><td>0.0</td><td>2.248638e6</td><td>1.0</td></tr><tr><td>&quot;5%&quot;</td><td>null</td><td>171.0</td><td>110.0</td><td>113.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>290045.0</td><td>3.0</td><td>0.0</td><td>5.508469e6</td><td>1.0</td></tr><tr><td>&quot;10%&quot;</td><td>null</td><td>346.0</td><td>154.0</td><td>206.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>614667.0</td><td>9.0</td><td>0.0</td><td>1.02036e7</td><td>1.0</td></tr><tr><td>&quot;25%&quot;</td><td>null</td><td>603.0</td><td>547.0</td><td>543.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>1.555939e6</td><td>72.0</td><td>0.0</td><td>2.6140722e7</td><td>1.0</td></tr><tr><td>&quot;50%&quot;</td><td>null</td><td>1120.0</td><td>1118.0</td><td>1118.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>3.06292e6</td><td>485.0</td><td>0.0</td><td>4.7372226e7</td><td>1.0</td></tr><tr><td>&quot;75%&quot;</td><td>null</td><td>1640.0</td><td>1596.0</td><td>1597.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>4.583912e6</td><td>4754.0</td><td>0.0</td><td>7.3393095e7</td><td>1.0</td></tr><tr><td>&quot;90%&quot;</td><td>null</td><td>1902.0</td><td>1882.0</td><td>1894.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.39984e6</td><td>29488.0</td><td>0.0</td><td>8.8202615e7</td><td>1.0</td></tr><tr><td>&quot;95%&quot;</td><td>null</td><td>2002.0</td><td>1991.0</td><td>2004.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.688598e6</td><td>92829.0</td><td>0.0</td><td>9.3466996e7</td><td>1.0</td></tr><tr><td>&quot;97.5%&quot;</td><td>null</td><td>2050.0</td><td>2064.0</td><td>2070.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.852459e6</td><td>237652.0</td><td>0.0</td><td>9.5380665e7</td><td>1.0</td></tr><tr><td>&quot;99%&quot;</td><td>null</td><td>2059.0</td><td>2086.0</td><td>2091.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.929438e6</td><td>413576.0</td><td>1.0</td><td>9.7030186e7</td><td>1.0</td></tr><tr><td>&quot;max&quot;</td><td>&quot;[N-]=[N+]=NCCC…</td><td>2084.0</td><td>2109.0</td><td>2109.0</td><td>1.0</td><td>1.0</td><td>1.0</td><td>5.971682e6</td><td>500170.0</td><td>7.0</td><td>9.8415609e7</td><td>3.0</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (17, 13)\n",
       "┌─────┬─────┬─────┬────────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┐\n",
       "│ sta ┆ mol ┆ bb1 ┆ bb2    ┆ bb3   ┆ BRD4  ┆ HSA   ┆ sEH   ┆ scaff ┆ mol_p ┆ label ┆ ori_i ┆ subse │\n",
       "│ tis ┆ ecu ┆ --- ┆ ---    ┆ ---   ┆ ---   ┆ ---   ┆ ---   ┆ old_i ┆ er_sc ┆ ---   ┆ ndex  ┆ t     │\n",
       "│ tic ┆ le  ┆ f64 ┆ f64    ┆ f64   ┆ f64   ┆ f64   ┆ f64   ┆ dx    ┆ af    ┆ f64   ┆ ---   ┆ ---   │\n",
       "│ --- ┆ --- ┆     ┆        ┆       ┆       ┆       ┆       ┆ ---   ┆ ---   ┆       ┆ f64   ┆ f64   │\n",
       "│ str ┆ str ┆     ┆        ┆       ┆       ┆       ┆       ┆ f64   ┆ f64   ┆       ┆       ┆       │\n",
       "╞═════╪═════╪═════╪════════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╡\n",
       "│ cou ┆ 317 ┆ 3.1 ┆ 3.1705 ┆ 3.170 ┆ 3.170 ┆ 3.170 ┆ 3.170 ┆ 3.170 ┆ 3.170 ┆ 3.170 ┆ 3.170 ┆ 3.170 │\n",
       "│ nt  ┆ 054 ┆ 705 ┆ 451e7  ┆ 5451e ┆ 5451e ┆ 5451e ┆ 5451e ┆ 5451e ┆ 5451e ┆ 5451e ┆ 5451e ┆ 5451e │\n",
       "│     ┆ 51  ┆ 451 ┆        ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     │\n",
       "│     ┆     ┆ e7  ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ nul ┆ 0   ┆ 0.0 ┆ 0.0    ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   │\n",
       "│ l_c ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ oun ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ t   ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ mea ┆ nul ┆ 111 ┆ 1070.0 ┆ 1070. ┆ 0.004 ┆ 0.003 ┆ 0.006 ┆ 3.042 ┆ 18398 ┆ 0.032 ┆ 4.862 ┆ 1.000 │\n",
       "│ n   ┆ l   ┆ 9.5 ┆ 92052  ┆ 09145 ┆ 372   ┆ 869   ┆ 901   ┆ 4e6   ┆ .3259 ┆ 127   ┆ 5e7   ┆ 756   │\n",
       "│     ┆     ┆ 689 ┆        ┆       ┆       ┆       ┆       ┆       ┆ 8     ┆       ┆       ┆       │\n",
       "│     ┆     ┆ 27  ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ std ┆ nul ┆ 587 ┆ 616.03 ┆ 613.1 ┆ 0.065 ┆ 0.062 ┆ 0.082 ┆ 1.725 ┆ 64986 ┆ 0.307 ┆ 2.768 ┆ 0.127 │\n",
       "│     ┆ l   ┆ .48 ┆ 1136   ┆ 55552 ┆ 976   ┆ 085   ┆ 785   ┆ 7e6   ┆ .2656 ┆ 038   ┆ 4e7   ┆ 479   │\n",
       "│     ┆     ┆ 397 ┆        ┆       ┆       ┆       ┆       ┆       ┆ 85    ┆       ┆       ┆       │\n",
       "│ min ┆ C#C ┆ 7.0 ┆ 0.0    ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 1.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   │\n",
       "│     ┆ COc ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ 1cc ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(C ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ Nc2 ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ nc( ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ NC( ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ =N) ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ CCC ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ N)n ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(… ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ 1%  ┆ nul ┆ 36. ┆ 25.0   ┆ 20.0  ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 68587 ┆ 1.0   ┆ 0.0   ┆ 31705 ┆ 1.0   │\n",
       "│     ┆ l   ┆ 0   ┆        ┆       ┆       ┆       ┆       ┆ .0    ┆       ┆       ┆ 5.0   ┆       │\n",
       "│ 2.5 ┆ nul ┆ 76. ┆ 49.0   ┆ 45.0  ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 15822 ┆ 2.0   ┆ 0.0   ┆ 2.248 ┆ 1.0   │\n",
       "│ %   ┆ l   ┆ 0   ┆        ┆       ┆       ┆       ┆       ┆ 4.0   ┆       ┆       ┆ 638e6 ┆       │\n",
       "│ 5%  ┆ nul ┆ 171 ┆ 110.0  ┆ 113.0 ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 29004 ┆ 3.0   ┆ 0.0   ┆ 5.508 ┆ 1.0   │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 5.0   ┆       ┆       ┆ 469e6 ┆       │\n",
       "│ 10% ┆ nul ┆ 346 ┆ 154.0  ┆ 206.0 ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 61466 ┆ 9.0   ┆ 0.0   ┆ 1.020 ┆ 1.0   │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 7.0   ┆       ┆       ┆ 36e7  ┆       │\n",
       "│ 25% ┆ nul ┆ 603 ┆ 547.0  ┆ 543.0 ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 1.555 ┆ 72.0  ┆ 0.0   ┆ 2.614 ┆ 1.0   │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 939e6 ┆       ┆       ┆ 0722e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 50% ┆ nul ┆ 112 ┆ 1118.0 ┆ 1118. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 3.062 ┆ 485.0 ┆ 0.0   ┆ 4.737 ┆ 1.0   │\n",
       "│     ┆ l   ┆ 0.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 92e6  ┆       ┆       ┆ 2226e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 75% ┆ nul ┆ 164 ┆ 1596.0 ┆ 1597. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 4.583 ┆ 4754. ┆ 0.0   ┆ 7.339 ┆ 1.0   │\n",
       "│     ┆ l   ┆ 0.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 912e6 ┆ 0     ┆       ┆ 3095e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 90% ┆ nul ┆ 190 ┆ 1882.0 ┆ 1894. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.399 ┆ 29488 ┆ 0.0   ┆ 8.820 ┆ 1.0   │\n",
       "│     ┆ l   ┆ 2.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 84e6  ┆ .0    ┆       ┆ 2615e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 95% ┆ nul ┆ 200 ┆ 1991.0 ┆ 2004. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.688 ┆ 92829 ┆ 0.0   ┆ 9.346 ┆ 1.0   │\n",
       "│     ┆ l   ┆ 2.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 598e6 ┆ .0    ┆       ┆ 6996e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 97. ┆ nul ┆ 205 ┆ 2064.0 ┆ 2070. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.852 ┆ 23765 ┆ 0.0   ┆ 9.538 ┆ 1.0   │\n",
       "│ 5%  ┆ l   ┆ 0.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 459e6 ┆ 2.0   ┆       ┆ 0665e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ 99% ┆ nul ┆ 205 ┆ 2086.0 ┆ 2091. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.929 ┆ 41357 ┆ 1.0   ┆ 9.703 ┆ 1.0   │\n",
       "│     ┆ l   ┆ 9.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 438e6 ┆ 6.0   ┆       ┆ 0186e ┆       │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ max ┆ [N- ┆ 208 ┆ 2109.0 ┆ 2109. ┆ 1.0   ┆ 1.0   ┆ 1.0   ┆ 5.971 ┆ 50017 ┆ 7.0   ┆ 9.841 ┆ 3.0   │\n",
       "│     ┆ ]=[ ┆ 4.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 682e6 ┆ 0.0   ┆       ┆ 5609e ┆       │\n",
       "│     ┆ N+] ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│     ┆ =NC ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ CC[ ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ C@H ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ ](N ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c1n ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(N ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c2n ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ oc… ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "└─────┴─────┴─────┴────────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┘"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "display(final_test_df.select(pl.col('BRD4', 'HSA', 'sEH').mean() * 100))\n",
    "display(final_test_df.group_by('subset').count().sort('subset'))\n",
    "display(final_test_df.select(pl.n_unique('*')))\n",
    "display(final_test_df.describe(percentiles=PERCENTILES))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "id": "97eddc72",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div><style>\n",
       ".dataframe > thead > tr,\n",
       ".dataframe > tbody > tr {\n",
       "  text-align: right;\n",
       "  white-space: pre-wrap;\n",
       "}\n",
       "</style>\n",
       "<small>shape: (1, 3)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>BRD4</th><th>HSA</th><th>sEH</th></tr><tr><td>f64</td><td>f64</td><td>f64</td></tr></thead><tbody><tr><td>0.477215</td><td>0.428311</td><td>0.758106</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (1, 3)\n",
       "┌──────────┬──────────┬──────────┐\n",
       "│ BRD4     ┆ HSA      ┆ sEH      │\n",
       "│ ---      ┆ ---      ┆ ---      │\n",
       "│ f64      ┆ f64      ┆ f64      │\n",
       "╞══════════╪══════════╪══════════╡\n",
       "│ 0.477215 ┆ 0.428311 ┆ 0.758106 │\n",
       "└──────────┴──────────┴──────────┘"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/html": [
       "<div><style>\n",
       ".dataframe > thead > tr,\n",
       ".dataframe > tbody > tr {\n",
       "  text-align: right;\n",
       "  white-space: pre-wrap;\n",
       "}\n",
       "</style>\n",
       "<small>shape: (1, 12)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>index</th></tr><tr><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td><td>u32</td></tr></thead><tbody><tr><td>66710159</td><td>238</td><td>601</td><td>769</td><td>2</td><td>2</td><td>2</td><td>4359915</td><td>2387</td><td>8</td><td>66710159</td><td>66710159</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (1, 12)\n",
       "┌──────────┬─────┬─────┬─────┬──────┬─────┬─────┬──────────┬──────────┬───────┬──────────┬─────────┐\n",
       "│ molecule ┆ bb1 ┆ bb2 ┆ bb3 ┆ BRD4 ┆ HSA ┆ sEH ┆ scaffold ┆ mol_per_ ┆ label ┆ ori_inde ┆ index   │\n",
       "│ ---      ┆ --- ┆ --- ┆ --- ┆ ---  ┆ --- ┆ --- ┆ _idx     ┆ scaf     ┆ ---   ┆ x        ┆ ---     │\n",
       "│ u32      ┆ u32 ┆ u32 ┆ u32 ┆ u32  ┆ u32 ┆ u32 ┆ ---      ┆ ---      ┆ u32   ┆ ---      ┆ u32     │\n",
       "│          ┆     ┆     ┆     ┆      ┆     ┆     ┆ u32      ┆ u32      ┆       ┆ u32      ┆         │\n",
       "╞══════════╪═════╪═════╪═════╪══════╪═════╪═════╪══════════╪══════════╪═══════╪══════════╪═════════╡\n",
       "│ 66710159 ┆ 238 ┆ 601 ┆ 769 ┆ 2    ┆ 2   ┆ 2   ┆ 4359915  ┆ 2387     ┆ 8     ┆ 66710159 ┆ 6671015 │\n",
       "│          ┆     ┆     ┆     ┆      ┆     ┆     ┆          ┆          ┆       ┆          ┆ 9       │\n",
       "└──────────┴─────┴─────┴─────┴──────┴─────┴─────┴──────────┴──────────┴───────┴──────────┴─────────┘"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/html": [
       "<div><style>\n",
       ".dataframe > thead > tr,\n",
       ".dataframe > tbody > tr {\n",
       "  text-align: right;\n",
       "  white-space: pre-wrap;\n",
       "}\n",
       "</style>\n",
       "<small>shape: (17, 13)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>statistic</th><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>index</th></tr><tr><td>str</td><td>str</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td><td>f64</td></tr></thead><tbody><tr><td>&quot;count&quot;</td><td>&quot;66710159&quot;</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td><td>6.6710159e7</td></tr><tr><td>&quot;null_count&quot;</td><td>&quot;0&quot;</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td></tr><tr><td>&quot;mean&quot;</td><td>null</td><td>1074.413092</td><td>1079.332427</td><td>1033.021232</td><td>0.004772</td><td>0.004283</td><td>0.007581</td><td>3.0227e6</td><td>14104.587721</td><td>0.035236</td><td>4.9485e7</td><td>3.3417e7</td></tr><tr><td>&quot;std&quot;</td><td>null</td><td>591.517029</td><td>609.725897</td><td>610.571276</td><td>0.068916</td><td>0.065305</td><td>0.086739</td><td>1.7249e6</td><td>55811.110771</td><td>0.321424</td><td>2.8744e7</td><td>1.9294e7</td></tr><tr><td>&quot;min&quot;</td><td>&quot;C#CCOc1ccc(CNc…</td><td>7.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>2.0</td><td>1.0</td><td>0.0</td><td>363110.0</td><td>0.0</td></tr><tr><td>&quot;1%&quot;</td><td>null</td><td>21.0</td><td>26.0</td><td>15.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>63750.0</td><td>1.0</td><td>0.0</td><td>1.227679e6</td><td>668354.0</td></tr><tr><td>&quot;2.5%&quot;</td><td>null</td><td>76.0</td><td>45.0</td><td>44.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>155462.0</td><td>1.0</td><td>0.0</td><td>2.523782e6</td><td>1.670883e6</td></tr><tr><td>&quot;5%&quot;</td><td>null</td><td>141.0</td><td>90.0</td><td>98.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>286317.0</td><td>3.0</td><td>0.0</td><td>4.686871e6</td><td>3.341846e6</td></tr><tr><td>&quot;10%&quot;</td><td>null</td><td>273.0</td><td>158.0</td><td>205.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>606564.0</td><td>8.0</td><td>0.0</td><td>9.734228e6</td><td>6.683334e6</td></tr><tr><td>&quot;25%&quot;</td><td>null</td><td>557.0</td><td>586.0</td><td>505.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>1.54123e6</td><td>48.0</td><td>0.0</td><td>2.3785911e7</td><td>1.6708368e7</td></tr><tr><td>&quot;50%&quot;</td><td>null</td><td>1066.0</td><td>1110.0</td><td>1033.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>3.022122e6</td><td>348.0</td><td>0.0</td><td>5.011534e7</td><td>3.3418387e7</td></tr><tr><td>&quot;75%&quot;</td><td>null</td><td>1600.0</td><td>1580.0</td><td>1541.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>4.551733e6</td><td>3657.0</td><td>0.0</td><td>7.4624815e7</td><td>5.0124904e7</td></tr><tr><td>&quot;90%&quot;</td><td>null</td><td>1922.0</td><td>1917.0</td><td>1890.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.387615e6</td><td>18348.0</td><td>0.0</td><td>8.8679775e7</td><td>6.0151414e7</td></tr><tr><td>&quot;95%&quot;</td><td>null</td><td>2013.0</td><td>2010.0</td><td>2012.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.684055e6</td><td>63850.0</td><td>0.0</td><td>9.3731906e7</td><td>6.3493814e7</td></tr><tr><td>&quot;97.5%&quot;</td><td>null</td><td>2050.0</td><td>2066.0</td><td>2076.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.841692e6</td><td>176859.0</td><td>0.0</td><td>9.6255603e7</td><td>6.5165203e7</td></tr><tr><td>&quot;99%&quot;</td><td>null</td><td>2061.0</td><td>2092.0</td><td>2096.0</td><td>0.0</td><td>0.0</td><td>0.0</td><td>5.928811e6</td><td>334990.0</td><td>1.0</td><td>9.7548591e7</td><td>6.616785e7</td></tr><tr><td>&quot;max&quot;</td><td>&quot;[N-]=[N+]=NCCC…</td><td>2084.0</td><td>2109.0</td><td>2109.0</td><td>1.0</td><td>1.0</td><td>1.0</td><td>5.971684e6</td><td>500170.0</td><td>7.0</td><td>9.8414971e7</td><td>6.6836164e7</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (17, 13)\n",
       "┌─────┬─────┬─────┬────────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┬───────┐\n",
       "│ sta ┆ mol ┆ bb1 ┆ bb2    ┆ bb3   ┆ BRD4  ┆ HSA   ┆ sEH   ┆ scaff ┆ mol_p ┆ label ┆ ori_i ┆ index │\n",
       "│ tis ┆ ecu ┆ --- ┆ ---    ┆ ---   ┆ ---   ┆ ---   ┆ ---   ┆ old_i ┆ er_sc ┆ ---   ┆ ndex  ┆ ---   │\n",
       "│ tic ┆ le  ┆ f64 ┆ f64    ┆ f64   ┆ f64   ┆ f64   ┆ f64   ┆ dx    ┆ af    ┆ f64   ┆ ---   ┆ f64   │\n",
       "│ --- ┆ --- ┆     ┆        ┆       ┆       ┆       ┆       ┆ ---   ┆ ---   ┆       ┆ f64   ┆       │\n",
       "│ str ┆ str ┆     ┆        ┆       ┆       ┆       ┆       ┆ f64   ┆ f64   ┆       ┆       ┆       │\n",
       "╞═════╪═════╪═════╪════════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╪═══════╡\n",
       "│ cou ┆ 667 ┆ 6.6 ┆ 6.6710 ┆ 6.671 ┆ 6.671 ┆ 6.671 ┆ 6.671 ┆ 6.671 ┆ 6.671 ┆ 6.671 ┆ 6.671 ┆ 6.671 │\n",
       "│ nt  ┆ 101 ┆ 710 ┆ 159e7  ┆ 0159e ┆ 0159e ┆ 0159e ┆ 0159e ┆ 0159e ┆ 0159e ┆ 0159e ┆ 0159e ┆ 0159e │\n",
       "│     ┆ 59  ┆ 159 ┆        ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     ┆ 7     │\n",
       "│     ┆     ┆ e7  ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ nul ┆ 0   ┆ 0.0 ┆ 0.0    ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   │\n",
       "│ l_c ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ oun ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ t   ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ mea ┆ nul ┆ 107 ┆ 1079.3 ┆ 1033. ┆ 0.004 ┆ 0.004 ┆ 0.007 ┆ 3.022 ┆ 14104 ┆ 0.035 ┆ 4.948 ┆ 3.341 │\n",
       "│ n   ┆ l   ┆ 4.4 ┆ 32427  ┆ 02123 ┆ 772   ┆ 283   ┆ 581   ┆ 7e6   ┆ .5877 ┆ 236   ┆ 5e7   ┆ 7e7   │\n",
       "│     ┆     ┆ 130 ┆        ┆ 2     ┆       ┆       ┆       ┆       ┆ 21    ┆       ┆       ┆       │\n",
       "│     ┆     ┆ 92  ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ std ┆ nul ┆ 591 ┆ 609.72 ┆ 610.5 ┆ 0.068 ┆ 0.065 ┆ 0.086 ┆ 1.724 ┆ 55811 ┆ 0.321 ┆ 2.874 ┆ 1.929 │\n",
       "│     ┆ l   ┆ .51 ┆ 5897   ┆ 71276 ┆ 916   ┆ 305   ┆ 739   ┆ 9e6   ┆ .1107 ┆ 424   ┆ 4e7   ┆ 4e7   │\n",
       "│     ┆     ┆ 702 ┆        ┆       ┆       ┆       ┆       ┆       ┆ 71    ┆       ┆       ┆       │\n",
       "│     ┆     ┆ 9   ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ min ┆ C#C ┆ 7.0 ┆ 0.0    ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 2.0   ┆ 1.0   ┆ 0.0   ┆ 36311 ┆ 0.0   │\n",
       "│     ┆ COc ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 0.0   ┆       │\n",
       "│     ┆ 1cc ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(C ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ Nc2 ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ nc( ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ NC( ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ =N) ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ CCC ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ N)n ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(… ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│ 1%  ┆ nul ┆ 21. ┆ 26.0   ┆ 15.0  ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 63750 ┆ 1.0   ┆ 0.0   ┆ 1.227 ┆ 66835 │\n",
       "│     ┆ l   ┆ 0   ┆        ┆       ┆       ┆       ┆       ┆ .0    ┆       ┆       ┆ 679e6 ┆ 4.0   │\n",
       "│ 2.5 ┆ nul ┆ 76. ┆ 45.0   ┆ 44.0  ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 15546 ┆ 1.0   ┆ 0.0   ┆ 2.523 ┆ 1.670 │\n",
       "│ %   ┆ l   ┆ 0   ┆        ┆       ┆       ┆       ┆       ┆ 2.0   ┆       ┆       ┆ 782e6 ┆ 883e6 │\n",
       "│ 5%  ┆ nul ┆ 141 ┆ 90.0   ┆ 98.0  ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 28631 ┆ 3.0   ┆ 0.0   ┆ 4.686 ┆ 3.341 │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 7.0   ┆       ┆       ┆ 871e6 ┆ 846e6 │\n",
       "│ 10% ┆ nul ┆ 273 ┆ 158.0  ┆ 205.0 ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 60656 ┆ 8.0   ┆ 0.0   ┆ 9.734 ┆ 6.683 │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 4.0   ┆       ┆       ┆ 228e6 ┆ 334e6 │\n",
       "│ 25% ┆ nul ┆ 557 ┆ 586.0  ┆ 505.0 ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 1.541 ┆ 48.0  ┆ 0.0   ┆ 2.378 ┆ 1.670 │\n",
       "│     ┆ l   ┆ .0  ┆        ┆       ┆       ┆       ┆       ┆ 23e6  ┆       ┆       ┆ 5911e ┆ 8368e │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆ 7     │\n",
       "│ 50% ┆ nul ┆ 106 ┆ 1110.0 ┆ 1033. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 3.022 ┆ 348.0 ┆ 0.0   ┆ 5.011 ┆ 3.341 │\n",
       "│     ┆ l   ┆ 6.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 122e6 ┆       ┆       ┆ 534e7 ┆ 8387e │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     │\n",
       "│ 75% ┆ nul ┆ 160 ┆ 1580.0 ┆ 1541. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 4.551 ┆ 3657. ┆ 0.0   ┆ 7.462 ┆ 5.012 │\n",
       "│     ┆ l   ┆ 0.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 733e6 ┆ 0     ┆       ┆ 4815e ┆ 4904e │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆ 7     │\n",
       "│ 90% ┆ nul ┆ 192 ┆ 1917.0 ┆ 1890. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.387 ┆ 18348 ┆ 0.0   ┆ 8.867 ┆ 6.015 │\n",
       "│     ┆ l   ┆ 2.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 615e6 ┆ .0    ┆       ┆ 9775e ┆ 1414e │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆ 7     │\n",
       "│ 95% ┆ nul ┆ 201 ┆ 2010.0 ┆ 2012. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.684 ┆ 63850 ┆ 0.0   ┆ 9.373 ┆ 6.349 │\n",
       "│     ┆ l   ┆ 3.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 055e6 ┆ .0    ┆       ┆ 1906e ┆ 3814e │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆ 7     │\n",
       "│ 97. ┆ nul ┆ 205 ┆ 2066.0 ┆ 2076. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.841 ┆ 17685 ┆ 0.0   ┆ 9.625 ┆ 6.516 │\n",
       "│ 5%  ┆ l   ┆ 0.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 692e6 ┆ 9.0   ┆       ┆ 5603e ┆ 5203e │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆ 7     │\n",
       "│ 99% ┆ nul ┆ 206 ┆ 2092.0 ┆ 2096. ┆ 0.0   ┆ 0.0   ┆ 0.0   ┆ 5.928 ┆ 33499 ┆ 1.0   ┆ 9.754 ┆ 6.616 │\n",
       "│     ┆ l   ┆ 1.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 811e6 ┆ 0.0   ┆       ┆ 8591e ┆ 785e7 │\n",
       "│     ┆     ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆       │\n",
       "│ max ┆ [N- ┆ 208 ┆ 2109.0 ┆ 2109. ┆ 1.0   ┆ 1.0   ┆ 1.0   ┆ 5.971 ┆ 50017 ┆ 7.0   ┆ 9.841 ┆ 6.683 │\n",
       "│     ┆ ]=[ ┆ 4.0 ┆        ┆ 0     ┆       ┆       ┆       ┆ 684e6 ┆ 0.0   ┆       ┆ 4971e ┆ 6164e │\n",
       "│     ┆ N+] ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆ 7     ┆ 7     │\n",
       "│     ┆ =NC ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ CC[ ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ C@H ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ ](N ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c1n ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c(N ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ c2n ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "│     ┆ nn… ┆     ┆        ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       ┆       │\n",
       "└─────┴─────┴─────┴────────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┴───────┘"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "display(final_train_df.select(pl.col('BRD4', 'HSA', 'sEH').mean() * 100))\n",
    "display(final_train_df.select(pl.n_unique('*')))\n",
    "display(final_train_df.describe(percentiles=PERCENTILES))\n",
    "display()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "90321f51",
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "markdown",
   "id": "75b0d6dc",
   "metadata": {},
   "source": [
    "# Save"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "id": "91e2aa25",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div><style>\n",
       ".dataframe > thead > tr,\n",
       ".dataframe > tbody > tr {\n",
       "  text-align: right;\n",
       "  white-space: pre-wrap;\n",
       "}\n",
       "</style>\n",
       "<small>shape: (66_710_159, 12)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>index</th></tr><tr><td>str</td><td>u16</td><td>u16</td><td>u16</td><td>u8</td><td>u8</td><td>u8</td><td>i64</td><td>u32</td><td>u8</td><td>i64</td><td>i64</td></tr></thead><tbody><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>982</td><td>1653</td><td>765</td><td>0</td><td>0</td><td>0</td><td>4283326</td><td>844</td><td>0</td><td>363110</td><td>0</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>982</td><td>1653</td><td>604</td><td>0</td><td>0</td><td>0</td><td>543172</td><td>844</td><td>0</td><td>363118</td><td>7</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>982</td><td>1653</td><td>121</td><td>0</td><td>0</td><td>0</td><td>2571428</td><td>864</td><td>0</td><td>363119</td><td>8</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>982</td><td>1653</td><td>1134</td><td>0</td><td>0</td><td>0</td><td>4654763</td><td>1728</td><td>0</td><td>363122</td><td>10</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>982</td><td>1653</td><td>1896</td><td>0</td><td>0</td><td>0</td><td>5600610</td><td>864</td><td>0</td><td>363123</td><td>11</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>982</td><td>1653</td><td>1617</td><td>0</td><td>0</td><td>0</td><td>2301320</td><td>844</td><td>0</td><td>363127</td><td>15</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>982</td><td>1653</td><td>1150</td><td>0</td><td>0</td><td>0</td><td>4484748</td><td>2595</td><td>0</td><td>363129</td><td>17</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>982</td><td>1653</td><td>802</td><td>0</td><td>0</td><td>0</td><td>1825155</td><td>844</td><td>0</td><td>363131</td><td>19</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>982</td><td>1653</td><td>815</td><td>0</td><td>0</td><td>0</td><td>2021587</td><td>3396</td><td>0</td><td>363133</td><td>20</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>982</td><td>1653</td><td>825</td><td>0</td><td>0</td><td>0</td><td>2637570</td><td>1420</td><td>0</td><td>363134</td><td>21</td></tr><tr><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td></tr><tr><td>&quot;N#Cc1ccc(Nc2nc…</td><td>141</td><td>1699</td><td>710</td><td>0</td><td>0</td><td>0</td><td>1643955</td><td>18348</td><td>0</td><td>98414774</td><td>66835985</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1699</td><td>721</td><td>0</td><td>0</td><td>0</td><td>1643955</td><td>18348</td><td>0</td><td>98414847</td><td>66836055</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1699</td><td>784</td><td>0</td><td>0</td><td>0</td><td>1643955</td><td>18348</td><td>0</td><td>98414855</td><td>66836062</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1699</td><td>2101</td><td>0</td><td>0</td><td>0</td><td>1643955</td><td>18348</td><td>0</td><td>98414859</td><td>66836066</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1699</td><td>537</td><td>0</td><td>0</td><td>0</td><td>1643955</td><td>18348</td><td>0</td><td>98414865</td><td>66836071</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1699</td><td>2046</td><td>0</td><td>0</td><td>0</td><td>1643955</td><td>18348</td><td>0</td><td>98414876</td><td>66836077</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1699</td><td>381</td><td>0</td><td>0</td><td>0</td><td>1643955</td><td>18348</td><td>0</td><td>98414879</td><td>66836079</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1699</td><td>478</td><td>0</td><td>0</td><td>0</td><td>1643955</td><td>18348</td><td>0</td><td>98414880</td><td>66836080</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1699</td><td>1137</td><td>0</td><td>0</td><td>0</td><td>1643955</td><td>18348</td><td>0</td><td>98414881</td><td>66836081</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1699</td><td>544</td><td>0</td><td>0</td><td>0</td><td>1643955</td><td>18348</td><td>0</td><td>98414886</td><td>66836083</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (66_710_159, 12)\n",
       "┌──────────┬─────┬──────┬──────┬──────┬─────┬─────┬──────────┬─────────┬───────┬─────────┬─────────┐\n",
       "│ molecule ┆ bb1 ┆ bb2  ┆ bb3  ┆ BRD4 ┆ HSA ┆ sEH ┆ scaffold ┆ mol_per ┆ label ┆ ori_ind ┆ index   │\n",
       "│ ---      ┆ --- ┆ ---  ┆ ---  ┆ ---  ┆ --- ┆ --- ┆ _idx     ┆ _scaf   ┆ ---   ┆ ex      ┆ ---     │\n",
       "│ str      ┆ u16 ┆ u16  ┆ u16  ┆ u8   ┆ u8  ┆ u8  ┆ ---      ┆ ---     ┆ u8    ┆ ---     ┆ i64     │\n",
       "│          ┆     ┆      ┆      ┆      ┆     ┆     ┆ i64      ┆ u32     ┆       ┆ i64     ┆         │\n",
       "╞══════════╪═════╪══════╪══════╪══════╪═════╪═════╪══════════╪═════════╪═══════╪═════════╪═════════╡\n",
       "│ C#CCOc1c ┆ 982 ┆ 1653 ┆ 765  ┆ 0    ┆ 0   ┆ 0   ┆ 4283326  ┆ 844     ┆ 0     ┆ 363110  ┆ 0       │\n",
       "│ cc(CNc2n ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ c(NCC3CC ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ CN3c3ccc ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ …        ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ C#CCOc1c ┆ 982 ┆ 1653 ┆ 604  ┆ 0    ┆ 0   ┆ 0   ┆ 543172   ┆ 844     ┆ 0     ┆ 363118  ┆ 7       │\n",
       "│ cc(CNc2n ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ c(Nc3cnn ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ (C4CCN(C ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ …        ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ C#CCOc1c ┆ 982 ┆ 1653 ┆ 121  ┆ 0    ┆ 0   ┆ 0   ┆ 2571428  ┆ 864     ┆ 0     ┆ 363119  ┆ 8       │\n",
       "│ cc(CNc2n ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ c(Nc3n[n ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ H]c4c3CN ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ …        ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ C#CCOc1c ┆ 982 ┆ 1653 ┆ 1134 ┆ 0    ┆ 0   ┆ 0   ┆ 4654763  ┆ 1728    ┆ 0     ┆ 363122  ┆ 10      │\n",
       "│ cc(CNc2n ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ c(NCc3nc ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ oc3C(C)( ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ …        ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ C#CCOc1c ┆ 982 ┆ 1653 ┆ 1896 ┆ 0    ┆ 0   ┆ 0   ┆ 5600610  ┆ 864     ┆ 0     ┆ 363123  ┆ 11      │\n",
       "│ cc(CNc2n ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ c(NCC(C) ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ (CC(C)C) ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ …        ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ C#CCOc1c ┆ 982 ┆ 1653 ┆ 1617 ┆ 0    ┆ 0   ┆ 0   ┆ 2301320  ┆ 844     ┆ 0     ┆ 363127  ┆ 15      │\n",
       "│ cc(CNc2n ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ c(NCC(C) ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ Cn3cccn3 ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ …        ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ C#CCOc1c ┆ 982 ┆ 1653 ┆ 1150 ┆ 0    ┆ 0   ┆ 0   ┆ 4484748  ┆ 2595    ┆ 0     ┆ 363129  ┆ 17      │\n",
       "│ cc(CNc2n ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ c(NCC(C) ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ Oc3ccc(C ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ …        ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ C#CCOc1c ┆ 982 ┆ 1653 ┆ 802  ┆ 0    ┆ 0   ┆ 0   ┆ 1825155  ┆ 844     ┆ 0     ┆ 363131  ┆ 19      │\n",
       "│ cc(CNc2n ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ c(NCC(C) ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ Sc3ccccc ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ …        ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ C#CCOc1c ┆ 982 ┆ 1653 ┆ 815  ┆ 0    ┆ 0   ┆ 0   ┆ 2021587  ┆ 3396    ┆ 0     ┆ 363133  ┆ 20      │\n",
       "│ cc(CNc2n ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ c(NCC(C) ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ c3nccs3) ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ …        ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ C#CCOc1c ┆ 982 ┆ 1653 ┆ 825  ┆ 0    ┆ 0   ┆ 0   ┆ 2637570  ┆ 1420    ┆ 0     ┆ 363134  ┆ 21      │\n",
       "│ cc(CNc2n ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ c(NCC(C) ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ (O)c3ccs ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ …        ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ …        ┆ …   ┆ …    ┆ …    ┆ …    ┆ …   ┆ …   ┆ …        ┆ …       ┆ …     ┆ …       ┆ …       │\n",
       "│ N#Cc1ccc ┆ 141 ┆ 1699 ┆ 710  ┆ 0    ┆ 0   ┆ 0   ┆ 1643955  ┆ 18348   ┆ 0     ┆ 9841477 ┆ 6683598 │\n",
       "│ (Nc2nc(N ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆ 4       ┆ 5       │\n",
       "│ c3nncs3) ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ nc(N[C@@ ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ …        ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ [N-]=[N+ ┆ 141 ┆ 1699 ┆ 721  ┆ 0    ┆ 0   ┆ 0   ┆ 1643955  ┆ 18348   ┆ 0     ┆ 9841484 ┆ 6683605 │\n",
       "│ ]=NCCC[C ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆ 7       ┆ 5       │\n",
       "│ @H](Nc1n ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ c(Nc2nnc ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ …        ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ [N-]=[N+ ┆ 141 ┆ 1699 ┆ 784  ┆ 0    ┆ 0   ┆ 0   ┆ 1643955  ┆ 18348   ┆ 0     ┆ 9841485 ┆ 6683606 │\n",
       "│ ]=NCCC[C ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆ 5       ┆ 2       │\n",
       "│ @H](Nc1n ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ c(Nc2cc( ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ …        ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ [N-]=[N+ ┆ 141 ┆ 1699 ┆ 2101 ┆ 0    ┆ 0   ┆ 0   ┆ 1643955  ┆ 18348   ┆ 0     ┆ 9841485 ┆ 6683606 │\n",
       "│ ]=NCCC[C ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆ 9       ┆ 6       │\n",
       "│ @H](Nc1n ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ c(Nc2cc( ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ …        ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ [N-]=[N+ ┆ 141 ┆ 1699 ┆ 537  ┆ 0    ┆ 0   ┆ 0   ┆ 1643955  ┆ 18348   ┆ 0     ┆ 9841486 ┆ 6683607 │\n",
       "│ ]=NCCC[C ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆ 5       ┆ 1       │\n",
       "│ @H](Nc1n ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ c(Nc2cc( ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ …        ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ [N-]=[N+ ┆ 141 ┆ 1699 ┆ 2046 ┆ 0    ┆ 0   ┆ 0   ┆ 1643955  ┆ 18348   ┆ 0     ┆ 9841487 ┆ 6683607 │\n",
       "│ ]=NCCC[C ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆ 6       ┆ 7       │\n",
       "│ @H](Nc1n ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ c(Nc2nnc ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ …        ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ [N-]=[N+ ┆ 141 ┆ 1699 ┆ 381  ┆ 0    ┆ 0   ┆ 0   ┆ 1643955  ┆ 18348   ┆ 0     ┆ 9841487 ┆ 6683607 │\n",
       "│ ]=NCCC[C ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆ 9       ┆ 9       │\n",
       "│ @H](Nc1n ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ c(Nc2ccc ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ …        ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ [N-]=[N+ ┆ 141 ┆ 1699 ┆ 478  ┆ 0    ┆ 0   ┆ 0   ┆ 1643955  ┆ 18348   ┆ 0     ┆ 9841488 ┆ 6683608 │\n",
       "│ ]=NCCC[C ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆ 0       ┆ 0       │\n",
       "│ @H](Nc1n ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ c(Nc2ccc ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ …        ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ [N-]=[N+ ┆ 141 ┆ 1699 ┆ 1137 ┆ 0    ┆ 0   ┆ 0   ┆ 1643955  ┆ 18348   ┆ 0     ┆ 9841488 ┆ 6683608 │\n",
       "│ ]=NCCC[C ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆ 1       ┆ 1       │\n",
       "│ @H](Nc1n ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ c(Nc2nnc ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ …        ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ [N-]=[N+ ┆ 141 ┆ 1699 ┆ 544  ┆ 0    ┆ 0   ┆ 0   ┆ 1643955  ┆ 18348   ┆ 0     ┆ 9841488 ┆ 6683608 │\n",
       "│ ]=NCCC[C ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆ 6       ┆ 3       │\n",
       "│ @H](Nc1n ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ c(Nc2ccc ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "│ …        ┆     ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆         │\n",
       "└──────────┴─────┴──────┴──────┴──────┴─────┴─────┴──────────┴─────────┴───────┴─────────┴─────────┘"
      ]
     },
     "execution_count": 23,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "final_train_df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 24,
   "id": "d769fb05",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div><style>\n",
       ".dataframe > thead > tr,\n",
       ".dataframe > tbody > tr {\n",
       "  text-align: right;\n",
       "  white-space: pre-wrap;\n",
       "}\n",
       "</style>\n",
       "<small>shape: (66_710_159, 2)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>index</th><th>label</th></tr><tr><td>i64</td><td>u8</td></tr></thead><tbody><tr><td>363110</td><td>0</td></tr><tr><td>363118</td><td>0</td></tr><tr><td>363119</td><td>0</td></tr><tr><td>363122</td><td>0</td></tr><tr><td>363123</td><td>0</td></tr><tr><td>363127</td><td>0</td></tr><tr><td>363129</td><td>0</td></tr><tr><td>363131</td><td>0</td></tr><tr><td>363133</td><td>0</td></tr><tr><td>363134</td><td>0</td></tr><tr><td>&hellip;</td><td>&hellip;</td></tr><tr><td>98414774</td><td>0</td></tr><tr><td>98414847</td><td>0</td></tr><tr><td>98414855</td><td>0</td></tr><tr><td>98414859</td><td>0</td></tr><tr><td>98414865</td><td>0</td></tr><tr><td>98414876</td><td>0</td></tr><tr><td>98414879</td><td>0</td></tr><tr><td>98414880</td><td>0</td></tr><tr><td>98414881</td><td>0</td></tr><tr><td>98414886</td><td>0</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (66_710_159, 2)\n",
       "┌──────────┬───────┐\n",
       "│ index    ┆ label │\n",
       "│ ---      ┆ ---   │\n",
       "│ i64      ┆ u8    │\n",
       "╞══════════╪═══════╡\n",
       "│ 363110   ┆ 0     │\n",
       "│ 363118   ┆ 0     │\n",
       "│ 363119   ┆ 0     │\n",
       "│ 363122   ┆ 0     │\n",
       "│ 363123   ┆ 0     │\n",
       "│ 363127   ┆ 0     │\n",
       "│ 363129   ┆ 0     │\n",
       "│ 363131   ┆ 0     │\n",
       "│ 363133   ┆ 0     │\n",
       "│ 363134   ┆ 0     │\n",
       "│ …        ┆ …     │\n",
       "│ 98414774 ┆ 0     │\n",
       "│ 98414847 ┆ 0     │\n",
       "│ 98414855 ┆ 0     │\n",
       "│ 98414859 ┆ 0     │\n",
       "│ 98414865 ┆ 0     │\n",
       "│ 98414876 ┆ 0     │\n",
       "│ 98414879 ┆ 0     │\n",
       "│ 98414880 ┆ 0     │\n",
       "│ 98414881 ┆ 0     │\n",
       "│ 98414886 ┆ 0     │\n",
       "└──────────┴───────┘"
      ]
     },
     "execution_count": 24,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "save_train_df = final_train_df.select(\n",
    "    pl.col('ori_index').alias('index'),\n",
    "    pl.col('label')\n",
    ")\n",
    "save_train_df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "061f6be1",
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "id": "de67854a",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div><style>\n",
       ".dataframe > thead > tr,\n",
       ".dataframe > tbody > tr {\n",
       "  text-align: right;\n",
       "  white-space: pre-wrap;\n",
       "}\n",
       "</style>\n",
       "<small>shape: (31_705_451, 12)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>molecule</th><th>bb1</th><th>bb2</th><th>bb3</th><th>BRD4</th><th>HSA</th><th>sEH</th><th>scaffold_idx</th><th>mol_per_scaf</th><th>label</th><th>ori_index</th><th>subset</th></tr><tr><td>str</td><td>u16</td><td>u16</td><td>u16</td><td>u8</td><td>u8</td><td>u8</td><td>i64</td><td>u32</td><td>u8</td><td>i64</td><td>i32</td></tr></thead><tbody><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>765</td><td>0</td><td>0</td><td>0</td><td>4283326</td><td>844</td><td>0</td><td>0</td><td>1</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>205</td><td>0</td><td>0</td><td>0</td><td>4486646</td><td>9444</td><td>0</td><td>1</td><td>1</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>1653</td><td>0</td><td>0</td><td>0</td><td>1015728</td><td>9030</td><td>0</td><td>2</td><td>1</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>146</td><td>0</td><td>0</td><td>0</td><td>5301385</td><td>26814</td><td>0</td><td>3</td><td>1</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>439</td><td>0</td><td>0</td><td>0</td><td>5301385</td><td>26814</td><td>0</td><td>4</td><td>1</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>196</td><td>0</td><td>0</td><td>0</td><td>5301385</td><td>26814</td><td>0</td><td>5</td><td>1</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>253</td><td>0</td><td>0</td><td>0</td><td>5301385</td><td>26814</td><td>0</td><td>6</td><td>1</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>1219</td><td>0</td><td>0</td><td>0</td><td>5301385</td><td>26814</td><td>0</td><td>7</td><td>1</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>604</td><td>0</td><td>0</td><td>0</td><td>543172</td><td>844</td><td>0</td><td>8</td><td>1</td></tr><tr><td>&quot;C#CCOc1ccc(CNc…</td><td>1640</td><td>1653</td><td>121</td><td>0</td><td>0</td><td>0</td><td>2571428</td><td>864</td><td>0</td><td>9</td><td>1</td></tr><tr><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>463</td><td>1355</td><td>0</td><td>0</td><td>0</td><td>5940014</td><td>20312</td><td>0</td><td>98358442</td><td>3</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>2093</td><td>1564</td><td>0</td><td>0</td><td>0</td><td>5028852</td><td>52132</td><td>0</td><td>98366593</td><td>3</td></tr><tr><td>&quot;Cc1ccc(C)c(CNc…</td><td>141</td><td>92</td><td>332</td><td>0</td><td>0</td><td>0</td><td>1552976</td><td>67276</td><td>0</td><td>98367281</td><td>3</td></tr><tr><td>&quot;Cc1nc(Cl)c(Nc2…</td><td>141</td><td>92</td><td>2099</td><td>0</td><td>0</td><td>0</td><td>692115</td><td>41352</td><td>0</td><td>98367317</td><td>3</td></tr><tr><td>&quot;Cc1ccnc(Cl)c1N…</td><td>141</td><td>499</td><td>1573</td><td>0</td><td>0</td><td>0</td><td>2313357</td><td>19152</td><td>0</td><td>98391952</td><td>3</td></tr><tr><td>&quot;[N-]=[N+]=NCCC…</td><td>141</td><td>1229</td><td>1427</td><td>0</td><td>0</td><td>0</td><td>1520408</td><td>8880</td><td>0</td><td>98392959</td><td>3</td></tr><tr><td>&quot;COc1c(F)cccc1N…</td><td>141</td><td>1574</td><td>1673</td><td>0</td><td>0</td><td>0</td><td>762217</td><td>61178</td><td>0</td><td>98406691</td><td>3</td></tr><tr><td>&quot;COc1ccnc(Nc2nc…</td><td>141</td><td>1913</td><td>903</td><td>0</td><td>0</td><td>0</td><td>549527</td><td>9049</td><td>0</td><td>98409910</td><td>3</td></tr><tr><td>&quot;COCOCCCNc1nc(N…</td><td>141</td><td>1838</td><td>1302</td><td>0</td><td>0</td><td>0</td><td>4774048</td><td>16752</td><td>0</td><td>98411447</td><td>3</td></tr><tr><td>&quot;COC(=O)c1cnccc…</td><td>141</td><td>718</td><td>1967</td><td>0</td><td>0</td><td>0</td><td>3888504</td><td>6444</td><td>0</td><td>98412085</td><td>3</td></tr></tbody></table></div>"
      ],
      "text/plain": [
       "shape: (31_705_451, 12)\n",
       "┌──────────┬──────┬──────┬──────┬──────┬─────┬─────┬──────────┬─────────┬───────┬─────────┬────────┐\n",
       "│ molecule ┆ bb1  ┆ bb2  ┆ bb3  ┆ BRD4 ┆ HSA ┆ sEH ┆ scaffold ┆ mol_per ┆ label ┆ ori_ind ┆ subset │\n",
       "│ ---      ┆ ---  ┆ ---  ┆ ---  ┆ ---  ┆ --- ┆ --- ┆ _idx     ┆ _scaf   ┆ ---   ┆ ex      ┆ ---    │\n",
       "│ str      ┆ u16  ┆ u16  ┆ u16  ┆ u8   ┆ u8  ┆ u8  ┆ ---      ┆ ---     ┆ u8    ┆ ---     ┆ i32    │\n",
       "│          ┆      ┆      ┆      ┆      ┆     ┆     ┆ i64      ┆ u32     ┆       ┆ i64     ┆        │\n",
       "╞══════════╪══════╪══════╪══════╪══════╪═════╪═════╪══════════╪═════════╪═══════╪═════════╪════════╡\n",
       "│ C#CCOc1c ┆ 1640 ┆ 1653 ┆ 765  ┆ 0    ┆ 0   ┆ 0   ┆ 4283326  ┆ 844     ┆ 0     ┆ 0       ┆ 1      │\n",
       "│ cc(CNc2n ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ c(NCC3CC ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ CN3c3ccc ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ …        ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ C#CCOc1c ┆ 1640 ┆ 1653 ┆ 205  ┆ 0    ┆ 0   ┆ 0   ┆ 4486646  ┆ 9444    ┆ 0     ┆ 1       ┆ 1      │\n",
       "│ cc(CNc2n ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ c(NCc3cc ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ cc(Br)n3 ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ …        ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ C#CCOc1c ┆ 1640 ┆ 1653 ┆ 1653 ┆ 0    ┆ 0   ┆ 0   ┆ 1015728  ┆ 9030    ┆ 0     ┆ 2       ┆ 1      │\n",
       "│ cc(CNc2n ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ c(NCc3cc ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ c(OCC#C) ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ …        ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ C#CCOc1c ┆ 1640 ┆ 1653 ┆ 146  ┆ 0    ┆ 0   ┆ 0   ┆ 5301385  ┆ 26814   ┆ 0     ┆ 3       ┆ 1      │\n",
       "│ cc(CNc2n ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ c(NCCNC( ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ =O)C(=C) ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ …        ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ C#CCOc1c ┆ 1640 ┆ 1653 ┆ 439  ┆ 0    ┆ 0   ┆ 0   ┆ 5301385  ┆ 26814   ┆ 0     ┆ 4       ┆ 1      │\n",
       "│ cc(CNc2n ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ c(NCC(=O ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ )NCC=C)n ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ …        ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ C#CCOc1c ┆ 1640 ┆ 1653 ┆ 196  ┆ 0    ┆ 0   ┆ 0   ┆ 5301385  ┆ 26814   ┆ 0     ┆ 5       ┆ 1      │\n",
       "│ cc(CNc2n ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ c(NCC(C) ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ OCC=C)nc ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ …        ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ C#CCOc1c ┆ 1640 ┆ 1653 ┆ 253  ┆ 0    ┆ 0   ┆ 0   ┆ 5301385  ┆ 26814   ┆ 0     ┆ 6       ┆ 1      │\n",
       "│ cc(CNc2n ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ c(NCCCOC ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ C=C)nc(N ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ …        ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ C#CCOc1c ┆ 1640 ┆ 1653 ┆ 1219 ┆ 0    ┆ 0   ┆ 0   ┆ 5301385  ┆ 26814   ┆ 0     ┆ 7       ┆ 1      │\n",
       "│ cc(CNc2n ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ c(NCCOCC ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ =C)nc(N[ ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ …        ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ C#CCOc1c ┆ 1640 ┆ 1653 ┆ 604  ┆ 0    ┆ 0   ┆ 0   ┆ 543172   ┆ 844     ┆ 0     ┆ 8       ┆ 1      │\n",
       "│ cc(CNc2n ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ c(Nc3cnn ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ (C4CCN(C ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ …        ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ C#CCOc1c ┆ 1640 ┆ 1653 ┆ 121  ┆ 0    ┆ 0   ┆ 0   ┆ 2571428  ┆ 864     ┆ 0     ┆ 9       ┆ 1      │\n",
       "│ cc(CNc2n ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ c(Nc3n[n ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ H]c4c3CN ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ …        ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ …        ┆ …    ┆ …    ┆ …    ┆ …    ┆ …   ┆ …   ┆ …        ┆ …       ┆ …     ┆ …       ┆ …      │\n",
       "│ [N-]=[N+ ┆ 141  ┆ 463  ┆ 1355 ┆ 0    ┆ 0   ┆ 0   ┆ 5940014  ┆ 20312   ┆ 0     ┆ 9835844 ┆ 3      │\n",
       "│ ]=NCCC[C ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆ 2       ┆        │\n",
       "│ @H](Nc1n ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ c(Nc2ccc ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ …        ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ [N-]=[N+ ┆ 141  ┆ 2093 ┆ 1564 ┆ 0    ┆ 0   ┆ 0   ┆ 5028852  ┆ 52132   ┆ 0     ┆ 9836659 ┆ 3      │\n",
       "│ ]=NCCC[C ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆ 3       ┆        │\n",
       "│ @H](Nc1n ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ c(Nc2ccc ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ …        ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ Cc1ccc(C ┆ 141  ┆ 92   ┆ 332  ┆ 0    ┆ 0   ┆ 0   ┆ 1552976  ┆ 67276   ┆ 0     ┆ 9836728 ┆ 3      │\n",
       "│ )c(CNc2n ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆ 1       ┆        │\n",
       "│ c(Nc3ccc ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ ([N+](=O ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ …        ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ Cc1nc(Cl ┆ 141  ┆ 92   ┆ 2099 ┆ 0    ┆ 0   ┆ 0   ┆ 692115   ┆ 41352   ┆ 0     ┆ 9836731 ┆ 3      │\n",
       "│ )c(Nc2nc ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆ 7       ┆        │\n",
       "│ (Nc3ccc( ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ [N+](=O) ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ …        ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ Cc1ccnc( ┆ 141  ┆ 499  ┆ 1573 ┆ 0    ┆ 0   ┆ 0   ┆ 2313357  ┆ 19152   ┆ 0     ┆ 9839195 ┆ 3      │\n",
       "│ Cl)c1Nc1 ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆ 2       ┆        │\n",
       "│ nc(Nc2cn ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ c(Br)cn2 ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ …        ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ [N-]=[N+ ┆ 141  ┆ 1229 ┆ 1427 ┆ 0    ┆ 0   ┆ 0   ┆ 1520408  ┆ 8880    ┆ 0     ┆ 9839295 ┆ 3      │\n",
       "│ ]=NCCC[C ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆ 9       ┆        │\n",
       "│ @H](Nc1n ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ c(NCc2cc ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ …        ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ COc1c(F) ┆ 141  ┆ 1574 ┆ 1673 ┆ 0    ┆ 0   ┆ 0   ┆ 762217   ┆ 61178   ┆ 0     ┆ 9840669 ┆ 3      │\n",
       "│ cccc1Nc1 ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆ 1       ┆        │\n",
       "│ nc(Nc2nc ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ c([N+](= ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ …        ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ COc1ccnc ┆ 141  ┆ 1913 ┆ 903  ┆ 0    ┆ 0   ┆ 0   ┆ 549527   ┆ 9049    ┆ 0     ┆ 9840991 ┆ 3      │\n",
       "│ (Nc2nc(N ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆ 0       ┆        │\n",
       "│ c3ncccc3 ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ CO)nc(N[ ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ …        ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ COCOCCCN ┆ 141  ┆ 1838 ┆ 1302 ┆ 0    ┆ 0   ┆ 0   ┆ 4774048  ┆ 16752   ┆ 0     ┆ 9841144 ┆ 3      │\n",
       "│ c1nc(Nc2 ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆ 7       ┆        │\n",
       "│ nccnc2Br ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ )nc(N[C@ ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ …        ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ COC(=O)c ┆ 141  ┆ 718  ┆ 1967 ┆ 0    ┆ 0   ┆ 0   ┆ 3888504  ┆ 6444    ┆ 0     ┆ 9841208 ┆ 3      │\n",
       "│ 1cnccc1N ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆ 5       ┆        │\n",
       "│ c1nc(Nc2 ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ nccnc2Cl ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "│ …        ┆      ┆      ┆      ┆      ┆     ┆     ┆          ┆         ┆       ┆         ┆        │\n",
       "└──────────┴──────┴──────┴──────┴──────┴─────┴─────┴──────────┴─────────┴───────┴─────────┴────────┘"
      ]
     },
     "execution_count": 25,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "final_test_df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "id": "e50f3686",
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "<div><style>\n",
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       "</style>\n",
       "<small>shape: (31_705_451, 3)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>index</th><th>label</th><th>subset</th></tr><tr><td>i64</td><td>u8</td><td>i32</td></tr></thead><tbody><tr><td>0</td><td>0</td><td>1</td></tr><tr><td>1</td><td>0</td><td>1</td></tr><tr><td>2</td><td>0</td><td>1</td></tr><tr><td>3</td><td>0</td><td>1</td></tr><tr><td>4</td><td>0</td><td>1</td></tr><tr><td>5</td><td>0</td><td>1</td></tr><tr><td>6</td><td>0</td><td>1</td></tr><tr><td>7</td><td>0</td><td>1</td></tr><tr><td>8</td><td>0</td><td>1</td></tr><tr><td>9</td><td>0</td><td>1</td></tr><tr><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td></tr><tr><td>98358442</td><td>0</td><td>3</td></tr><tr><td>98366593</td><td>0</td><td>3</td></tr><tr><td>98367281</td><td>0</td><td>3</td></tr><tr><td>98367317</td><td>0</td><td>3</td></tr><tr><td>98391952</td><td>0</td><td>3</td></tr><tr><td>98392959</td><td>0</td><td>3</td></tr><tr><td>98406691</td><td>0</td><td>3</td></tr><tr><td>98409910</td><td>0</td><td>3</td></tr><tr><td>98411447</td><td>0</td><td>3</td></tr><tr><td>98412085</td><td>0</td><td>3</td></tr></tbody></table></div>"
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      "text/plain": [
       "shape: (31_705_451, 3)\n",
       "┌──────────┬───────┬────────┐\n",
       "│ index    ┆ label ┆ subset │\n",
       "│ ---      ┆ ---   ┆ ---    │\n",
       "│ i64      ┆ u8    ┆ i32    │\n",
       "╞══════════╪═══════╪════════╡\n",
       "│ 0        ┆ 0     ┆ 1      │\n",
       "│ 1        ┆ 0     ┆ 1      │\n",
       "│ 2        ┆ 0     ┆ 1      │\n",
       "│ 3        ┆ 0     ┆ 1      │\n",
       "│ 4        ┆ 0     ┆ 1      │\n",
       "│ 5        ┆ 0     ┆ 1      │\n",
       "│ 6        ┆ 0     ┆ 1      │\n",
       "│ 7        ┆ 0     ┆ 1      │\n",
       "│ 8        ┆ 0     ┆ 1      │\n",
       "│ 9        ┆ 0     ┆ 1      │\n",
       "│ …        ┆ …     ┆ …      │\n",
       "│ 98358442 ┆ 0     ┆ 3      │\n",
       "│ 98366593 ┆ 0     ┆ 3      │\n",
       "│ 98367281 ┆ 0     ┆ 3      │\n",
       "│ 98367317 ┆ 0     ┆ 3      │\n",
       "│ 98391952 ┆ 0     ┆ 3      │\n",
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       "│ 98411447 ┆ 0     ┆ 3      │\n",
       "│ 98412085 ┆ 0     ┆ 3      │\n",
       "└──────────┴───────┴────────┘"
      ]
     },
     "execution_count": 26,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "save_test_df = final_test_df.select(\n",
    "    pl.col('ori_index').alias('index'),\n",
    "    pl.col('label'),\n",
    "    pl.col('subset')\n",
    ")\n",
    "save_test_df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "c9b5b11f",
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "a888f8f7",
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": 27,
   "id": "1d8946dc",
   "metadata": {},
   "outputs": [],
   "source": [
    "save_train_df.write_csv('/home/dangnh36/datasets/competitions/leash_belka/processed/cv/v1/train.csv')\n",
    "save_test_df.write_csv('/home/dangnh36/datasets/competitions/leash_belka/processed/cv/v1/val.csv')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "d6a4c55d",
   "metadata": {},
   "outputs": [],
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  {
   "cell_type": "code",
   "execution_count": null,
   "id": "cd4edfe6",
   "metadata": {},
   "outputs": [],
   "source": []
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  {
   "cell_type": "code",
   "execution_count": null,
   "id": "d7a7e9e9",
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   "execution_count": null,
   "id": "e0c87500",
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   "execution_count": null,
   "id": "6ae6295f",
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   "execution_count": null,
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   "cell_type": "code",
   "execution_count": null,
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   "cell_type": "code",
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