virtual_screening.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## 1. Importing modules and functions\n",
    "         \n",
    "    "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import numpy as np\n",
    "import pandas as pd\n",
    "import seaborn as sns\n",
    "import matplotlib.pyplot as plt\n",
    "import multiprocessing\n",
    "import csv\n",
    "import pickle\n",
    "\n",
    "from stats import *\n",
    "from calc_rdkit import *\n",
    "from rename_descriptors import *\n",
    "from BalanceBySim import *\n",
    "\n",
    "from math import floor\n",
    "from collections import Counter\n",
    "\n",
    "from rdkit import Chem\n",
    "from rdkit.Chem.AllChem import GetMorganFingerprintAsBitVect\n",
    "from rdkit.Chem import AllChem, Descriptors, Crippen, MolSurf, Lipinski, Fragments, EState, GraphDescriptors\n",
    "from rdkit.Chem import Draw\n",
    "from rdkit.Chem import PandasTools\n",
    "from rdkit.Chem.Draw import IPythonConsole\n",
    "\n",
    "from sklearn.feature_selection import VarianceThreshold\n",
    "from sklearn.ensemble import RandomForestClassifier\n",
    "from sklearn.model_selection import train_test_split, cross_validate, GridSearchCV\n",
    "from sklearn.model_selection import permutation_test_score, StratifiedKFold\n",
    "from sklearn import metrics\n",
    "from sklearn.externals import joblib\n",
    "\n",
    "def warn(*args, **kwargs):\n",
    "    pass  # to suppress sklearn warnings\n",
    "import warnings\n",
    "warnings.filterwarnings(\"ignore\")\n",
    "warnings.warn = warn\n",
    "\n",
    "from IPython.core.interactiveshell import InteractiveShell\n",
    "InteractiveShell.ast_node_interactivity = \"all\"\n",
    "%matplotlib inline\n",
    "%reload_ext autoreload\n",
    "%autoreload 2\n",
    "Draw.DrawingOptions.atomLabelFontFace = \"DejaVu Sans\"\n",
    "Draw.DrawingOptions.atomLabelFontSize = 18"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# 2. Import screening data"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 2 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 2 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 25 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 25 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 48 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 48 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 22 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 22 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 3 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 3 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 12 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 12 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 2 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 2 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 25 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 25 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 56 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 56 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 2 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 2 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 25 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 25 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 52 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 52 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 20 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 20 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 16 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 16 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 31 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 31 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 41 ignored.\n",
      "RDKit WARNING: [21:50:47] Warning: conflicting stereochemistry at atom 41 ignored.\n"
     ]
    }
   ],
   "source": [
    "# Set file path and format\n",
    "file = 'curated_data/Test.sdf'\n",
    "\n",
    "# Read SDF\n",
    "sdfInfo = dict(smilesName='SMILES', molColName='ROMol')\n",
    "moldf = PandasTools.LoadSDF(file, **sdfInfo);\n",
    "#print('Original data: ', moldf.shape)\n",
    "# Rename ROMol\n",
    "moldf = moldf.rename(columns={'ROMol': 'Mol'})\n",
    "# Remove missing RDKit molecules\n",
    "moldf = moldf[pd.notnull(moldf['Mol'])]\n",
    "if 'StandardizerResult' in moldf.columns:\n",
    "    moldf = moldf.drop(columns='StandardizerResult')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Kept data:  (835, 4)\n"
     ]
    },
    {
     "data": {
      "text/html": [
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Compound_name</th>\n",
       "      <th>ID</th>\n",
       "      <th>Mol</th>\n",
       "      <th>SMILES</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>ext_1</td>\n",
       "      <td></td>\n",
       "      <td><img 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uDgnJ4fJ6KcTbW1tw4YNEwgEbm5uBirhEtoVdnDy5MnW1tbJkyczY2Sm55rHjL31gikdAEAgEDz77LPamLpSXl5+9uzZGzduCHR6uYJvzEkrq3R2Uk1NTXp6ukgk+vOf/6xHqMbGRplMFhER8cEHHzBbmLBJSUm9jLB+/frJkyefOnUKZjrAog+hGQghP//8M4ApU6YAkEqlX3755fXr152Y6SxduHTp0qJFi27evGlvb+/u7s5sHDt2rI2NTVlZWUVFhaenZ49BsrOzf/zxRybNXxdj+fr62tnZXbx4kal3b7rwPcgzFT766CMYliuBWbhsZWUFYPTo0devX2e25+TkhISEAPjLX/7Sy1BM6cNff/2VEPL+++8DiImJIYQ0NDQAsLa21k8hl1BjdVBZWRkREYF7uRIUCoUhh2tTLcjlchsbGwDBwcG9r75kb28PoLa2lhCydu1aANu2bSOE5OfnA/D399dJGy9QY92nc5MzbNgwpsHoDd9///2f/vQnAG5ubl9//TWzsbq6evbs2Uy3IJPJel8prkuzFBUVBYApl5KWlgYgLCxMtwvjA2qsrmRmZvr7+zP/axMSErrfWalUxsXFMfdrTz75pLYa9OnTp5lRkYODg661Urs0SzLZ3mHDXj579iIhRC6XA1i8eLHul8U11FgPoaGh4YUXXmAam/nz5zNd0h8pKCgYNWoUAKFQqE3A197eHhcXZ2lpCWDChAk3dU0xQ8iZMw2TJ9986aUM5uvgwQQgTKaZrVu3Ali/fr3+18YV1FiPRC6XM3dePj4+58+f7/LrV199xcyd+vv7Z2ZmMhtv3brF3FdaWlrGxcXpV4NeLicAYVoljYZIJAQgzPx/bGzduHF39ux5ZIU604EaqzuKi4snTpzYpU1iKCkpcXJyWrBgQV1dHbPl6NGjzPSEt7f32bNn9T7p1q0EIEyrVF1NAOLk1PHTs88SgBw5onds7qDG6gGma2NGUdOnT9eOogght27dYj60tLRoS0HPnTv37t27hpxx9WoCEGZ0d+UKAcjQoR0/jR1LAPLjj4aE5whqrF6RmprKTGy6urp+9dVXnX/Kzc0dNmwY7hWvN/xcnZulr78mAJk1q+OnAQMIQO752aShxuotlZWVzBMe7USXRqPZvXu3tbU1gJCQkJycHKOcqHOzlJhIAPLii4QQolJ15F02i3Sk1Fg60HmiKygoKCwsTI9pqh758EPy2msdqdu2bSMWFiQ2lhBCysoIQDw8jHUedqHrCnXm559/Xrx4cWFhoUgksrW13b17N1PPkiWUSrS3w9YWtbU4cACEYM0a9s5mNKix9KGxsdHLy6uxsTE7O5upJUHpAn1tRh/s7e0lEglYW+AwciRsbXHnTsfXtDQMHMjGeViEGstEYSORKZdQY5kobCQy5RJqLBOFjUSmXEKNZboYPZEpl1BjmS5GT2TKJfSdd5PGuIlMuYS2WCaNcROZcgk1lqljxESmXEK7QlNEm8gU0DkJqolAWywKK1BjUViBGovCCtRYFFagxqKwAjUWhRWosSisQI1FYQVqLJ0hhOzfv1+hUNjZ2W3fvr21tZVvRSYJz4s5zI3z58+PHj26839AX1/fI2axNplbqLF6S1lZmUwms7CwAODl5SWXy0+fPq1NVhsWFpadnc23RhOiTxlLpVKVlJQYPWxLS0t8fDyTIMTa2nrDhg0NDQ3aM37yySdMPmNLS8tVq9ZUVRn9/GZJ3zFWYmLia6+9BiAkJCQuLq6goMAoYU+cOOHr68s0S5GRkcXFxdqf2tvbmQ91dXUbNmwQi8VhYV/b2ZG4OKJjPsA+SB8xVm5uLrPUXdKpPsmoUaPeeeedvLw8/WJmZWVNnTpVG6pLApnKykofH5/4+HhtUsn8/PznnlMCBCCBgeReZr9+Sl8wVmtrKzPWeeWVV1pbW0+cOCGTyRwcHLQO8/Pzi46OTk9P12g0vQlYU1MTHR3NJE9zcXFJSEj4Y6arhIQEJnhQUNA333yj3Z6aSoYOJYy9wsNJr9NN9jX6grFWrlwJ4LHHHmtsbNRuVKlU6enp0dHRHh4ene/guneYUqlMSEhgTCkSiaKjo+vr6x913pSUlICAACbyiy9u0/a9SiX55z+JoyMBiEhEMjJIaCixselIx0AISU0lXl7GunoTxeyNlZKSYmFhIRaLH3VTpnVY51XL3t7e0dHRqamp2nESISQ1NZXJmw0gPDz86tWrPZ6dMaKjo2NoaL1IRKKjyb00bOTuXRIdTcaNI2o1CQ0lzs5k9WrtiaixTJvS0lKmgNFHH33EbImJiemSv0qLWq0+d+5cTEyMt7e31mGenp4rV67ct2+ftghFQEBASkqKTjIqKxteeYUIBAQg7u5k926i7TmVSkIICQ0lb79N7OwIM/SnxjJp1Gr1jBkzAERERDBd2/79+wHY29tXV1d3f2xubm5cXFxgYCBjJqbvc3R0jI+Pb9M3/VRWFpk2jQDExoaUlT3wU2goOXCArFpFli0jhBrLxNm8eTMzV8nYqKioSCqVAti3b1/vg2RnZzMJkn18fHq0Y29ISiI7dnTdyBjr9m1iZ0fy8qixTJj09HShUCgQCNLS0gghSqVy/PjxABYsWKBrqB9++AHAE088wYLMDhhjEULeeIPMm9cvjGWWq3Tq6+tlMplKpYqNjX3yyScBvPnmmxkZGX5+fnv27DEweGlpqUqlGjRoEDPdYFzMdwGqzvDtbH1YuHAhgLFjxyqVSkLId999JxAIhELhj3rlE+7SYg0cOBCAcR8NaVssQkhcHHFx6fstlvm9NpOYmHjo0CEHB4fDhw+LRKKqqqrly5drNJq3336byclu4pjpAlSd4dvZunH16lWmmBZTtEij0URGRgIICwvTrwwE4aTFYti1i4SHk2PHjB7YFDGnFqutrW3JkiUtLS0vvfTS4sWLAWzfvj0lJcXNze3gwYNsDImMS0EB0tJQUsK3Dk4wJ2O98cYbV65c8ff3Z57TXb58OTY21sLCYu/evSzlAqXojdkY6+TJkzt37hSLxUlJSfb29s3NzUuWLFEqlTExMdqygBTTwWyMdeHCBQBbtmxhKrmlpaXduHFj5MiR8fHxfEujPASzmcdiqiMVFhYyX+fMmXPmzBlXV1exWMyvMMpDMZsWa/369TY2Nnv37v3888+ZLZMnT9Y+7KOYGmZjrKFDhzL13FetWvWbeWapdnM7P23aTnv7X/gWwgVmYywAK1eujIqKqq+vj4qKam9v51uOzlRXHzl37n8bG0/zLYQLzMlYAHbt2uXt7X3p0qX33zf0mSCFVczMWM7Ozp999tn06Ru2bHnlzBm+1VAejZkZC8DUqVOnTYtXKEQvvMBKck5PT08vLy+h0Aj3y0qlcseOHQqFwvBQZof5GQvApk2YPh3l5Vi2DEavinfp0qWysjKmUK8hpKWljRo16vXXX9++fbtRhJkXZmksgQD798PFBSdPYtcuvtX8gby8/KeeemrmzJl5eXkhISHMG4j9Dr6fgutPcjIBiFhMrlzRM0JVVZVcLp88ebK1tbWLi8u3335roKTaWrJhAwkLKwLg5OTU+Q36goKCgIAAV1fXvXv3GngWs8CMjUUIee01EhxMfvlFt6OKi8knn5yfOHEik+EDAJOXAcD8+fM7L6LvPe3tZOdO4uLSsZZww4ZdNTU1zE+1tbXR0dEikQjA008/rUdwc8S8jdXSQnpf5PvmTZKQQCZPJhYWZOzYKgDW1taRkZFyubyqqiohIcHe3h6AlZVVdHS0Nu1HL2WMGNGx+nnGjPtGV6vVcrnc3d0dgEAgkMlklZWVOl6iuWKuxupmbXFoKNmz5/6eqanEwYH8858d/+MBIpWSpUvVycnJXUrPl5WVLVmyRJuo6PDhb3q3Ip8QQpYvJ97eRC6/v+XMmavDhw9nGsIZM2bk5OToe61miRkb61Frix9qrKws4uREZDKSlESamrqLnJmZOWnSJAsLixEj0seMIRcu9EpPXd39DDMlJUQmI25uant7L29vb3lnu/UbzNhYj1pb/FBjkXuLknuDWq0+dOiMpycBiEBAli0jt2/36sDGRrJxIxGLCUDs7MjOnbmtra29PWvfwiynGxh0LW4rEvV2T4FAEBUVVliIuDhYWUEux2OPYfNmdDPTSQiOHMHQoYiPh1KJBQtw9SpWrRraOa1S/4JvZ+tJN2uLQ0OJnR1xcen4k0o7Wiz9KCoizz7bMTgLDe3I8PHH4d3ChR37TJhAMjIMvbo+gBm3WHh0cdtNm3DlSsff7t0GnWLIEBw/jh9+wIgRiIqCQAAAEgneeeeB3RYtwoAB2L0bFy70j/WoPWE2b5A+ioeuLXZywsCBHZ9dXY1wlunTcfkyNJqOr2vX4r338MYbuJdEErNnY+ZMWFsb4Vx9A/NuscBhcVuhEFZWHZ8fOryjruqM2RsLPK0tfustJCcjP5+HU5sF5toVdlPctvNPAMLDUV9vfAHa4d2KFcYP3gcwV2OZAv0odYzu9IWukC84G96ZI9RYBtFfUsfojgUx+iuYFAptsSgsQY1FYQVqLAor/D8VU5iyEv3+6QAAAABJRU5ErkJggg==\" alt=\"Mol\"/></td>\n",
       "      <td>CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>"
      ],
      "text/plain": [
       "  Compound_name ID                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                Mol                                               SMILES\n",
       "0         ext_1     <img src=\"data:image/png;base64,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\" alt=\"Mol\"/>  CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      " Problematic structures: \n",
      " []\n"
     ]
    }
   ],
   "source": [
    "# Columns\n",
    "print('Kept data: ', moldf.shape)\n",
    "moldf.head(1)\n",
    "from molvs.validate import Validator\n",
    "fmt = '%(asctime)s - %(levelname)s - %(validation)s - %(message)s'\n",
    "validator = Validator(log_format=fmt)\n",
    "print('\\n Problematic structures: \\n', validator.validate(moldf))"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# 3. Calculate descriptors"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "##### Calculate descriptors using custom function"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>MolLogP</th>\n",
       "      <th>MolMR</th>\n",
       "      <th>FpDensityMorgan1</th>\n",
       "      <th>FpDensityMorgan2</th>\n",
       "      <th>FpDensityMorgan3</th>\n",
       "      <th>FractionCSP3</th>\n",
       "      <th>HeavyAtomMolWt</th>\n",
       "      <th>MaxAbsPartialCharge</th>\n",
       "      <th>MaxPartialCharge</th>\n",
       "      <th>MinAbsPartialCharge</th>\n",
       "      <th>MinPartialCharge</th>\n",
       "      <th>MolWt</th>\n",
       "      <th>NumRadicalElectrons</th>\n",
       "      <th>NumValenceElectrons</th>\n",
       "      <th>MaxAbsEStateIndex</th>\n",
       "      <th>MaxEStateIndex</th>\n",
       "      <th>MinAbsEStateIndex</th>\n",
       "      <th>MinEStateIndex</th>\n",
       "      <th>EState_VSA1</th>\n",
       "      <th>EState_VSA10</th>\n",
       "      <th>EState_VSA11</th>\n",
       "      <th>EState_VSA2</th>\n",
       "      <th>EState_VSA3</th>\n",
       "      <th>EState_VSA4</th>\n",
       "      <th>EState_VSA5</th>\n",
       "      <th>EState_VSA6</th>\n",
       "      <th>EState_VSA7</th>\n",
       "      <th>EState_VSA8</th>\n",
       "      <th>EState_VSA9</th>\n",
       "      <th>fr_Al_COO</th>\n",
       "      <th>fr_Al_OH</th>\n",
       "      <th>fr_Al_OH_noTert</th>\n",
       "      <th>fr_aldehyde</th>\n",
       "      <th>fr_alkyl_carbamate</th>\n",
       "      <th>fr_alkyl_halide</th>\n",
       "      <th>fr_allylic_oxid</th>\n",
       "      <th>fr_amide</th>\n",
       "      <th>fr_amidine</th>\n",
       "      <th>fr_aniline</th>\n",
       "      <th>fr_Ar_COO</th>\n",
       "      <th>fr_Ar_N</th>\n",
       "      <th>fr_Ar_NH</th>\n",
       "      <th>fr_Ar_OH</th>\n",
       "      <th>fr_ArN</th>\n",
       "      <th>fr_aryl_methyl</th>\n",
       "      <th>fr_azide</th>\n",
       "      <th>fr_azo</th>\n",
       "      <th>fr_barbitur</th>\n",
       "      <th>fr_benzene</th>\n",
       "      <th>fr_benzodiazepine</th>\n",
       "      <th>fr_bicyclic</th>\n",
       "      <th>fr_C_O</th>\n",
       "      <th>fr_C_O_noCOO</th>\n",
       "      <th>fr_C_S</th>\n",
       "      <th>fr_COO</th>\n",
       "      <th>fr_COO2</th>\n",
       "      <th>fr_diazo</th>\n",
       "      <th>fr_dihydropyridine</th>\n",
       "      <th>fr_epoxide</th>\n",
       "      <th>fr_ester</th>\n",
       "      <th>fr_ether</th>\n",
       "      <th>fr_furan</th>\n",
       "      <th>fr_guanido</th>\n",
       "      <th>fr_halogen</th>\n",
       "      <th>fr_hdrzine</th>\n",
       "      <th>fr_hdrzone</th>\n",
       "      <th>fr_HOCCN</th>\n",
       "      <th>fr_imidazole</th>\n",
       "      <th>fr_imide</th>\n",
       "      <th>fr_Imine</th>\n",
       "      <th>fr_isocyan</th>\n",
       "      <th>fr_isothiocyan</th>\n",
       "      <th>fr_ketone</th>\n",
       "      <th>fr_ketone_Topliss</th>\n",
       "      <th>fr_lactam</th>\n",
       "      <th>fr_lactone</th>\n",
       "      <th>fr_methoxy</th>\n",
       "      <th>fr_morpholine</th>\n",
       "      <th>fr_N_O</th>\n",
       "      <th>fr_Ndealkylation1</th>\n",
       "      <th>fr_Ndealkylation2</th>\n",
       "      <th>fr_NH0</th>\n",
       "      <th>fr_NH1</th>\n",
       "      <th>fr_NH2</th>\n",
       "      <th>fr_Nhpyrrole</th>\n",
       "      <th>fr_nitrile</th>\n",
       "      <th>fr_nitro</th>\n",
       "      <th>fr_nitro_arom</th>\n",
       "      <th>fr_nitro_arom_nonortho</th>\n",
       "      <th>fr_nitroso</th>\n",
       "      <th>fr_oxazole</th>\n",
       "      <th>fr_oxime</th>\n",
       "      <th>fr_para_hydroxylation</th>\n",
       "      <th>fr_phenol</th>\n",
       "      <th>fr_phenol_noOrthoHbond</th>\n",
       "      <th>fr_phos_acid</th>\n",
       "      <th>fr_phos_ester</th>\n",
       "      <th>fr_piperdine</th>\n",
       "      <th>fr_piperzine</th>\n",
       "      <th>fr_priamide</th>\n",
       "      <th>fr_prisulfonamd</th>\n",
       "      <th>fr_pyridine</th>\n",
       "      <th>fr_quatN</th>\n",
       "      <th>fr_SH</th>\n",
       "      <th>fr_sulfide</th>\n",
       "      <th>fr_sulfonamd</th>\n",
       "      <th>fr_sulfone</th>\n",
       "      <th>fr_term_acetylene</th>\n",
       "      <th>fr_tetrazole</th>\n",
       "      <th>fr_thiazole</th>\n",
       "      <th>fr_thiocyan</th>\n",
       "      <th>fr_thiophene</th>\n",
       "      <th>fr_unbrch_alkane</th>\n",
       "      <th>fr_urea</th>\n",
       "      <th>BalabanJ</th>\n",
       "      <th>BertzCT</th>\n",
       "      <th>Chi0</th>\n",
       "      <th>Chi0n</th>\n",
       "      <th>Chi0v</th>\n",
       "      <th>Chi1</th>\n",
       "      <th>Chi1n</th>\n",
       "      <th>Chi1v</th>\n",
       "      <th>Chi2n</th>\n",
       "      <th>Chi2v</th>\n",
       "      <th>Chi3n</th>\n",
       "      <th>Chi3v</th>\n",
       "      <th>Chi4n</th>\n",
       "      <th>Chi4v</th>\n",
       "      <th>HallKierAlpha</th>\n",
       "      <th>Ipc</th>\n",
       "      <th>Kappa1</th>\n",
       "      <th>Kappa2</th>\n",
       "      <th>Kappa3</th>\n",
       "      <th>HeavyAtomCount</th>\n",
       "      <th>NHOHCount</th>\n",
       "      <th>NOCount</th>\n",
       "      <th>NumAliphaticCarbocycles</th>\n",
       "      <th>NumAliphaticHeterocycles</th>\n",
       "      <th>NumAliphaticRings</th>\n",
       "      <th>NumAromaticCarbocycles</th>\n",
       "      <th>NumAromaticHeterocycles</th>\n",
       "      <th>NumAromaticRings</th>\n",
       "      <th>NumHAcceptors</th>\n",
       "      <th>NumHDonors</th>\n",
       "      <th>NumHeteroatoms</th>\n",
       "      <th>NumRotatableBonds</th>\n",
       "      <th>NumSaturatedCarbocycles</th>\n",
       "      <th>NumSaturatedHeterocycles</th>\n",
       "      <th>NumSaturatedRings</th>\n",
       "      <th>RingCount</th>\n",
       "      <th>LabuteASA</th>\n",
       "      <th>PEOE_VSA1</th>\n",
       "      <th>PEOE_VSA10</th>\n",
       "      <th>PEOE_VSA11</th>\n",
       "      <th>PEOE_VSA12</th>\n",
       "      <th>PEOE_VSA13</th>\n",
       "      <th>PEOE_VSA14</th>\n",
       "      <th>PEOE_VSA2</th>\n",
       "      <th>PEOE_VSA3</th>\n",
       "      <th>PEOE_VSA4</th>\n",
       "      <th>PEOE_VSA5</th>\n",
       "      <th>PEOE_VSA6</th>\n",
       "      <th>PEOE_VSA7</th>\n",
       "      <th>PEOE_VSA8</th>\n",
       "      <th>PEOE_VSA9</th>\n",
       "      <th>SlogP_VSA1</th>\n",
       "      <th>SlogP_VSA10</th>\n",
       "      <th>SlogP_VSA11</th>\n",
       "      <th>SlogP_VSA12</th>\n",
       "      <th>SlogP_VSA2</th>\n",
       "      <th>SlogP_VSA3</th>\n",
       "      <th>SlogP_VSA4</th>\n",
       "      <th>SlogP_VSA5</th>\n",
       "      <th>SlogP_VSA6</th>\n",
       "      <th>SlogP_VSA7</th>\n",
       "      <th>SlogP_VSA8</th>\n",
       "      <th>SlogP_VSA9</th>\n",
       "      <th>SMR_VSA1</th>\n",
       "      <th>SMR_VSA10</th>\n",
       "      <th>SMR_VSA2</th>\n",
       "      <th>SMR_VSA3</th>\n",
       "      <th>SMR_VSA4</th>\n",
       "      <th>SMR_VSA5</th>\n",
       "      <th>SMR_VSA6</th>\n",
       "      <th>SMR_VSA7</th>\n",
       "      <th>SMR_VSA8</th>\n",
       "      <th>SMR_VSA9</th>\n",
       "      <th>TPSA</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>1.10</td>\n",
       "      <td>94.35</td>\n",
       "      <td>1.38</td>\n",
       "      <td>2.19</td>\n",
       "      <td>2.92</td>\n",
       "      <td>0.38</td>\n",
       "      <td>354.29</td>\n",
       "      <td>0.35</td>\n",
       "      <td>0.21</td>\n",
       "      <td>0.21</td>\n",
       "      <td>-0.35</td>\n",
       "      <td>371.43</td>\n",
       "      <td>0.0</td>\n",
       "      <td>134.0</td>\n",
       "      <td>12.04</td>\n",
       "      <td>12.04</td>\n",
       "      <td>0.05</td>\n",
       "      <td>-3.27</td>\n",
       "      <td>15.56</td>\n",
       "      <td>13.68</td>\n",
       "      <td>0.0</td>\n",
       "      <td>25.26</td>\n",
       "      <td>0.00</td>\n",
       "      <td>22.29</td>\n",
       "      <td>10.63</td>\n",
       "      <td>24.00</td>\n",
       "      <td>12.26</td>\n",
       "      <td>26.12</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>5.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>6.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.69</td>\n",
       "      <td>1103.02</td>\n",
       "      <td>18.36</td>\n",
       "      <td>14.12</td>\n",
       "      <td>14.94</td>\n",
       "      <td>12.49</td>\n",
       "      <td>8.17</td>\n",
       "      <td>9.78</td>\n",
       "      <td>6.36</td>\n",
       "      <td>8.62</td>\n",
       "      <td>4.80</td>\n",
       "      <td>6.58</td>\n",
       "      <td>3.28</td>\n",
       "      <td>4.52</td>\n",
       "      <td>-2.77</td>\n",
       "      <td>1.034201e+06</td>\n",
       "      <td>16.69</td>\n",
       "      <td>5.89</td>\n",
       "      <td>2.48</td>\n",
       "      <td>26.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>9.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>7.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>10.0</td>\n",
       "      <td>5.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>149.89</td>\n",
       "      <td>4.98</td>\n",
       "      <td>17.51</td>\n",
       "      <td>0.00</td>\n",
       "      <td>10.02</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>4.68</td>\n",
       "      <td>18.39</td>\n",
       "      <td>14.67</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.00</td>\n",
       "      <td>12.99</td>\n",
       "      <td>36.43</td>\n",
       "      <td>30.13</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>56.30</td>\n",
       "      <td>15.56</td>\n",
       "      <td>11.33</td>\n",
       "      <td>13.34</td>\n",
       "      <td>30.98</td>\n",
       "      <td>0.0</td>\n",
       "      <td>22.29</td>\n",
       "      <td>0.0</td>\n",
       "      <td>8.42</td>\n",
       "      <td>21.06</td>\n",
       "      <td>5.26</td>\n",
       "      <td>29.04</td>\n",
       "      <td>0.00</td>\n",
       "      <td>18.88</td>\n",
       "      <td>18.84</td>\n",
       "      <td>30.98</td>\n",
       "      <td>0.0</td>\n",
       "      <td>17.33</td>\n",
       "      <td>120.56</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>2.77</td>\n",
       "      <td>111.78</td>\n",
       "      <td>1.24</td>\n",
       "      <td>2.00</td>\n",
       "      <td>2.69</td>\n",
       "      <td>0.38</td>\n",
       "      <td>373.26</td>\n",
       "      <td>0.38</td>\n",
       "      <td>0.21</td>\n",
       "      <td>0.21</td>\n",
       "      <td>-0.38</td>\n",
       "      <td>399.47</td>\n",
       "      <td>0.0</td>\n",
       "      <td>154.0</td>\n",
       "      <td>13.51</td>\n",
       "      <td>13.51</td>\n",
       "      <td>0.27</td>\n",
       "      <td>-1.09</td>\n",
       "      <td>12.46</td>\n",
       "      <td>9.18</td>\n",
       "      <td>0.0</td>\n",
       "      <td>11.51</td>\n",
       "      <td>29.75</td>\n",
       "      <td>30.64</td>\n",
       "      <td>6.33</td>\n",
       "      <td>11.68</td>\n",
       "      <td>31.19</td>\n",
       "      <td>15.28</td>\n",
       "      <td>10.47</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.08</td>\n",
       "      <td>984.90</td>\n",
       "      <td>20.80</td>\n",
       "      <td>16.74</td>\n",
       "      <td>16.74</td>\n",
       "      <td>14.08</td>\n",
       "      <td>9.57</td>\n",
       "      <td>9.57</td>\n",
       "      <td>6.85</td>\n",
       "      <td>6.85</td>\n",
       "      <td>4.81</td>\n",
       "      <td>4.81</td>\n",
       "      <td>3.43</td>\n",
       "      <td>3.43</td>\n",
       "      <td>-2.84</td>\n",
       "      <td>4.085494e+06</td>\n",
       "      <td>20.88</td>\n",
       "      <td>9.58</td>\n",
       "      <td>4.44</td>\n",
       "      <td>29.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>7.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>7.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>8.0</td>\n",
       "      <td>10.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>168.64</td>\n",
       "      <td>20.35</td>\n",
       "      <td>17.79</td>\n",
       "      <td>6.67</td>\n",
       "      <td>5.78</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>4.79</td>\n",
       "      <td>14.36</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.0</td>\n",
       "      <td>29.83</td>\n",
       "      <td>25.45</td>\n",
       "      <td>25.76</td>\n",
       "      <td>17.69</td>\n",
       "      <td>11.05</td>\n",
       "      <td>10.21</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>53.80</td>\n",
       "      <td>11.28</td>\n",
       "      <td>6.92</td>\n",
       "      <td>22.47</td>\n",
       "      <td>30.59</td>\n",
       "      <td>0.0</td>\n",
       "      <td>22.16</td>\n",
       "      <td>0.0</td>\n",
       "      <td>13.92</td>\n",
       "      <td>22.63</td>\n",
       "      <td>0.00</td>\n",
       "      <td>19.85</td>\n",
       "      <td>0.00</td>\n",
       "      <td>19.89</td>\n",
       "      <td>39.21</td>\n",
       "      <td>41.85</td>\n",
       "      <td>0.0</td>\n",
       "      <td>11.13</td>\n",
       "      <td>95.06</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>2.36</td>\n",
       "      <td>113.76</td>\n",
       "      <td>1.23</td>\n",
       "      <td>2.06</td>\n",
       "      <td>2.81</td>\n",
       "      <td>0.24</td>\n",
       "      <td>399.28</td>\n",
       "      <td>0.34</td>\n",
       "      <td>0.25</td>\n",
       "      <td>0.25</td>\n",
       "      <td>-0.34</td>\n",
       "      <td>420.45</td>\n",
       "      <td>0.0</td>\n",
       "      <td>158.0</td>\n",
       "      <td>14.88</td>\n",
       "      <td>14.88</td>\n",
       "      <td>0.17</td>\n",
       "      <td>-0.52</td>\n",
       "      <td>5.82</td>\n",
       "      <td>9.18</td>\n",
       "      <td>0.0</td>\n",
       "      <td>11.59</td>\n",
       "      <td>30.12</td>\n",
       "      <td>30.04</td>\n",
       "      <td>6.07</td>\n",
       "      <td>35.62</td>\n",
       "      <td>17.52</td>\n",
       "      <td>30.80</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>5.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>5.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.45</td>\n",
       "      <td>1243.99</td>\n",
       "      <td>21.37</td>\n",
       "      <td>16.89</td>\n",
       "      <td>16.89</td>\n",
       "      <td>15.10</td>\n",
       "      <td>10.00</td>\n",
       "      <td>10.00</td>\n",
       "      <td>7.42</td>\n",
       "      <td>7.42</td>\n",
       "      <td>5.28</td>\n",
       "      <td>5.28</td>\n",
       "      <td>3.72</td>\n",
       "      <td>3.72</td>\n",
       "      <td>-3.79</td>\n",
       "      <td>2.332427e+07</td>\n",
       "      <td>19.19</td>\n",
       "      <td>7.80</td>\n",
       "      <td>3.61</td>\n",
       "      <td>31.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>9.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>7.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>10.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>5.0</td>\n",
       "      <td>176.87</td>\n",
       "      <td>15.53</td>\n",
       "      <td>5.82</td>\n",
       "      <td>11.47</td>\n",
       "      <td>0.00</td>\n",
       "      <td>5.91</td>\n",
       "      <td>0.00</td>\n",
       "      <td>14.29</td>\n",
       "      <td>14.36</td>\n",
       "      <td>5.10</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.00</td>\n",
       "      <td>25.12</td>\n",
       "      <td>49.70</td>\n",
       "      <td>29.47</td>\n",
       "      <td>10.63</td>\n",
       "      <td>15.90</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>61.55</td>\n",
       "      <td>0.00</td>\n",
       "      <td>12.74</td>\n",
       "      <td>16.05</td>\n",
       "      <td>42.99</td>\n",
       "      <td>0.0</td>\n",
       "      <td>16.90</td>\n",
       "      <td>0.0</td>\n",
       "      <td>9.18</td>\n",
       "      <td>23.06</td>\n",
       "      <td>0.00</td>\n",
       "      <td>34.78</td>\n",
       "      <td>0.00</td>\n",
       "      <td>6.92</td>\n",
       "      <td>31.50</td>\n",
       "      <td>60.06</td>\n",
       "      <td>0.0</td>\n",
       "      <td>11.26</td>\n",
       "      <td>103.24</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>3.65</td>\n",
       "      <td>134.21</td>\n",
       "      <td>1.00</td>\n",
       "      <td>1.65</td>\n",
       "      <td>2.26</td>\n",
       "      <td>0.38</td>\n",
       "      <td>430.32</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.26</td>\n",
       "      <td>0.26</td>\n",
       "      <td>-0.50</td>\n",
       "      <td>463.58</td>\n",
       "      <td>0.0</td>\n",
       "      <td>180.0</td>\n",
       "      <td>12.73</td>\n",
       "      <td>12.73</td>\n",
       "      <td>0.17</td>\n",
       "      <td>-0.17</td>\n",
       "      <td>0.00</td>\n",
       "      <td>4.79</td>\n",
       "      <td>0.0</td>\n",
       "      <td>5.91</td>\n",
       "      <td>23.46</td>\n",
       "      <td>54.37</td>\n",
       "      <td>0.00</td>\n",
       "      <td>14.22</td>\n",
       "      <td>48.53</td>\n",
       "      <td>39.58</td>\n",
       "      <td>9.47</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.33</td>\n",
       "      <td>1079.63</td>\n",
       "      <td>24.08</td>\n",
       "      <td>20.22</td>\n",
       "      <td>20.22</td>\n",
       "      <td>16.43</td>\n",
       "      <td>11.62</td>\n",
       "      <td>11.62</td>\n",
       "      <td>8.87</td>\n",
       "      <td>8.87</td>\n",
       "      <td>6.01</td>\n",
       "      <td>6.01</td>\n",
       "      <td>4.39</td>\n",
       "      <td>4.39</td>\n",
       "      <td>-3.52</td>\n",
       "      <td>5.628812e+07</td>\n",
       "      <td>23.63</td>\n",
       "      <td>10.61</td>\n",
       "      <td>5.88</td>\n",
       "      <td>34.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>8.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>6.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>8.0</td>\n",
       "      <td>8.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>200.20</td>\n",
       "      <td>25.01</td>\n",
       "      <td>17.32</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>5.91</td>\n",
       "      <td>0.00</td>\n",
       "      <td>9.89</td>\n",
       "      <td>0.00</td>\n",
       "      <td>5.10</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.00</td>\n",
       "      <td>68.65</td>\n",
       "      <td>48.56</td>\n",
       "      <td>19.91</td>\n",
       "      <td>25.01</td>\n",
       "      <td>11.51</td>\n",
       "      <td>11.5</td>\n",
       "      <td>0.0</td>\n",
       "      <td>55.50</td>\n",
       "      <td>12.84</td>\n",
       "      <td>0.00</td>\n",
       "      <td>35.46</td>\n",
       "      <td>48.53</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.0</td>\n",
       "      <td>14.27</td>\n",
       "      <td>17.41</td>\n",
       "      <td>0.00</td>\n",
       "      <td>15.51</td>\n",
       "      <td>0.00</td>\n",
       "      <td>38.77</td>\n",
       "      <td>37.53</td>\n",
       "      <td>65.35</td>\n",
       "      <td>0.0</td>\n",
       "      <td>11.50</td>\n",
       "      <td>91.51</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>6.18</td>\n",
       "      <td>245.14</td>\n",
       "      <td>0.85</td>\n",
       "      <td>1.57</td>\n",
       "      <td>2.25</td>\n",
       "      <td>0.75</td>\n",
       "      <td>834.55</td>\n",
       "      <td>0.46</td>\n",
       "      <td>0.33</td>\n",
       "      <td>0.33</td>\n",
       "      <td>-0.46</td>\n",
       "      <td>914.19</td>\n",
       "      <td>0.0</td>\n",
       "      <td>366.0</td>\n",
       "      <td>14.36</td>\n",
       "      <td>14.36</td>\n",
       "      <td>0.02</td>\n",
       "      <td>-2.43</td>\n",
       "      <td>83.87</td>\n",
       "      <td>39.29</td>\n",
       "      <td>0.0</td>\n",
       "      <td>54.81</td>\n",
       "      <td>63.36</td>\n",
       "      <td>11.99</td>\n",
       "      <td>12.01</td>\n",
       "      <td>41.07</td>\n",
       "      <td>58.08</td>\n",
       "      <td>0.00</td>\n",
       "      <td>23.68</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>6.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>5.0</td>\n",
       "      <td>5.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>5.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.70</td>\n",
       "      <td>1755.50</td>\n",
       "      <td>48.17</td>\n",
       "      <td>40.61</td>\n",
       "      <td>40.61</td>\n",
       "      <td>30.75</td>\n",
       "      <td>23.92</td>\n",
       "      <td>23.92</td>\n",
       "      <td>19.59</td>\n",
       "      <td>19.59</td>\n",
       "      <td>14.48</td>\n",
       "      <td>14.48</td>\n",
       "      <td>10.12</td>\n",
       "      <td>10.12</td>\n",
       "      <td>-3.37</td>\n",
       "      <td>4.798321e+13</td>\n",
       "      <td>54.24</td>\n",
       "      <td>25.13</td>\n",
       "      <td>14.32</td>\n",
       "      <td>65.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>14.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>13.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>14.0</td>\n",
       "      <td>6.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>386.72</td>\n",
       "      <td>43.90</td>\n",
       "      <td>30.14</td>\n",
       "      <td>5.78</td>\n",
       "      <td>5.79</td>\n",
       "      <td>11.69</td>\n",
       "      <td>5.97</td>\n",
       "      <td>19.18</td>\n",
       "      <td>4.79</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.0</td>\n",
       "      <td>71.07</td>\n",
       "      <td>106.96</td>\n",
       "      <td>58.47</td>\n",
       "      <td>24.42</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>131.88</td>\n",
       "      <td>47.66</td>\n",
       "      <td>35.51</td>\n",
       "      <td>125.52</td>\n",
       "      <td>47.60</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.0</td>\n",
       "      <td>62.98</td>\n",
       "      <td>29.23</td>\n",
       "      <td>0.00</td>\n",
       "      <td>4.90</td>\n",
       "      <td>35.51</td>\n",
       "      <td>180.07</td>\n",
       "      <td>27.87</td>\n",
       "      <td>47.60</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.00</td>\n",
       "      <td>195.43</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>"
      ],
      "text/plain": [
       "   MolLogP   MolMR  FpDensityMorgan1  FpDensityMorgan2  FpDensityMorgan3  FractionCSP3  HeavyAtomMolWt  MaxAbsPartialCharge  MaxPartialCharge  MinAbsPartialCharge  MinPartialCharge   MolWt  NumRadicalElectrons  NumValenceElectrons  MaxAbsEStateIndex  MaxEStateIndex  MinAbsEStateIndex  MinEStateIndex  EState_VSA1  EState_VSA10  EState_VSA11  EState_VSA2  EState_VSA3  EState_VSA4  EState_VSA5  EState_VSA6  EState_VSA7  EState_VSA8  EState_VSA9  fr_Al_COO  fr_Al_OH  fr_Al_OH_noTert  fr_aldehyde  fr_alkyl_carbamate  fr_alkyl_halide  fr_allylic_oxid  fr_amide  fr_amidine  fr_aniline  fr_Ar_COO  fr_Ar_N  fr_Ar_NH  fr_Ar_OH  fr_ArN  fr_aryl_methyl  fr_azide  fr_azo  fr_barbitur  fr_benzene  fr_benzodiazepine  fr_bicyclic  fr_C_O  fr_C_O_noCOO  fr_C_S  fr_COO  fr_COO2  fr_diazo  fr_dihydropyridine  fr_epoxide  fr_ester  fr_ether  fr_furan  fr_guanido  fr_halogen  fr_hdrzine  fr_hdrzone  fr_HOCCN  fr_imidazole  fr_imide  fr_Imine  fr_isocyan  fr_isothiocyan  fr_ketone  fr_ketone_Topliss  fr_lactam  fr_lactone  fr_methoxy  fr_morpholine  fr_N_O  fr_Ndealkylation1  fr_Ndealkylation2  fr_NH0  fr_NH1  fr_NH2  fr_Nhpyrrole  fr_nitrile  fr_nitro  fr_nitro_arom  fr_nitro_arom_nonortho  fr_nitroso  fr_oxazole  fr_oxime  fr_para_hydroxylation  fr_phenol  fr_phenol_noOrthoHbond  fr_phos_acid  fr_phos_ester  fr_piperdine  fr_piperzine  fr_priamide  fr_prisulfonamd  fr_pyridine  fr_quatN  fr_SH  fr_sulfide  fr_sulfonamd  fr_sulfone  fr_term_acetylene  fr_tetrazole  fr_thiazole  fr_thiocyan  fr_thiophene  fr_unbrch_alkane  fr_urea  BalabanJ  BertzCT   Chi0  Chi0n  Chi0v   Chi1  Chi1n  Chi1v  Chi2n  Chi2v  Chi3n  Chi3v  Chi4n  Chi4v  HallKierAlpha           Ipc  Kappa1  Kappa2  Kappa3  HeavyAtomCount  NHOHCount  NOCount  NumAliphaticCarbocycles  NumAliphaticHeterocycles  NumAliphaticRings  NumAromaticCarbocycles  NumAromaticHeterocycles  NumAromaticRings  NumHAcceptors  NumHDonors  NumHeteroatoms  NumRotatableBonds  NumSaturatedCarbocycles  NumSaturatedHeterocycles  NumSaturatedRings  RingCount  LabuteASA  PEOE_VSA1  PEOE_VSA10  PEOE_VSA11  PEOE_VSA12  PEOE_VSA13  PEOE_VSA14  PEOE_VSA2  PEOE_VSA3  PEOE_VSA4  PEOE_VSA5  PEOE_VSA6  PEOE_VSA7  PEOE_VSA8  PEOE_VSA9  SlogP_VSA1  SlogP_VSA10  SlogP_VSA11  SlogP_VSA12  SlogP_VSA2  SlogP_VSA3  SlogP_VSA4  SlogP_VSA5  SlogP_VSA6  SlogP_VSA7  SlogP_VSA8  SlogP_VSA9  SMR_VSA1  SMR_VSA10  SMR_VSA2  SMR_VSA3  SMR_VSA4  SMR_VSA5  SMR_VSA6  SMR_VSA7  SMR_VSA8  SMR_VSA9    TPSA\n",
       "0     1.10   94.35              1.38              2.19              2.92          0.38          354.29                 0.35              0.21                 0.21             -0.35  371.43                  0.0                134.0              12.04           12.04               0.05           -3.27        15.56         13.68           0.0        25.26         0.00        22.29        10.63        24.00        12.26        26.12         0.00        0.0       0.0              0.0          0.0                 0.0              0.0              0.0       0.0         0.0         0.0        0.0      5.0       1.0       0.0     0.0             0.0       0.0     0.0          0.0         0.0                0.0          1.0     0.0           0.0     0.0     0.0      0.0       0.0                 0.0         0.0       0.0       0.0       0.0         0.0         0.0         0.0         0.0       0.0           0.0       0.0       0.0         0.0             0.0        0.0                0.0        0.0         0.0         0.0            0.0     0.0                0.0                0.0     6.0     1.0     0.0           1.0         1.0       0.0            0.0                     0.0         0.0         0.0       0.0                    0.0        0.0                     0.0           0.0            0.0           0.0           0.0          0.0              0.0          0.0       0.0    0.0         0.0           1.0         0.0                0.0           0.0          0.0          0.0           0.0               0.0      0.0      1.69  1103.02  18.36  14.12  14.94  12.49   8.17   9.78   6.36   8.62   4.80   6.58   3.28   4.52          -2.77  1.034201e+06   16.69    5.89    2.48            26.0        1.0      9.0                      0.0                       1.0                1.0                     0.0                      3.0               3.0            7.0         1.0            10.0                5.0                      0.0                       1.0                1.0        4.0     149.89       4.98       17.51        0.00       10.02        0.00        0.00       4.68      18.39      14.67        0.0       0.00      12.99      36.43      30.13        0.00         0.00          0.0          0.0       56.30       15.56       11.33       13.34       30.98         0.0       22.29         0.0      8.42      21.06      5.26     29.04      0.00     18.88     18.84     30.98       0.0     17.33  120.56\n",
       "1     2.77  111.78              1.24              2.00              2.69          0.38          373.26                 0.38              0.21                 0.21             -0.38  399.47                  0.0                154.0              13.51           13.51               0.27           -1.09        12.46          9.18           0.0        11.51        29.75        30.64         6.33        11.68        31.19        15.28        10.47        0.0       0.0              0.0          0.0                 0.0              1.0              0.0       0.0         0.0         1.0        0.0      3.0       0.0       0.0     1.0             2.0       0.0     0.0          0.0         1.0                0.0          1.0     1.0           1.0     0.0     0.0      0.0       0.0                 0.0         0.0       0.0       1.0       0.0         0.0         1.0         0.0         0.0       0.0           0.0       0.0       0.0         0.0             0.0        1.0                1.0        0.0         0.0         1.0            0.0     0.0                0.0                0.0     3.0     1.0     1.0           0.0         0.0       0.0            0.0                     0.0         0.0         0.0       0.0                    0.0        0.0                     0.0           0.0            0.0           0.0           0.0          0.0              0.0          0.0       0.0    0.0         0.0           0.0         0.0                0.0           0.0          0.0          0.0           0.0               4.0      0.0      2.08   984.90  20.80  16.74  16.74  14.08   9.57   9.57   6.85   6.85   4.81   4.81   3.43   3.43          -2.84  4.085494e+06   20.88    9.58    4.44            29.0        3.0      7.0                      0.0                       0.0                0.0                     1.0                      2.0               3.0            7.0         2.0             8.0               10.0                      0.0                       0.0                0.0        3.0     168.64      20.35       17.79        6.67        5.78        0.00        0.00       4.79      14.36       0.00        0.0      29.83      25.45      25.76      17.69       11.05        10.21          0.0          0.0       53.80       11.28        6.92       22.47       30.59         0.0       22.16         0.0     13.92      22.63      0.00     19.85      0.00     19.89     39.21     41.85       0.0     11.13   95.06\n",
       "2     2.36  113.76              1.23              2.06              2.81          0.24          399.28                 0.34              0.25                 0.25             -0.34  420.45                  0.0                158.0              14.88           14.88               0.17           -0.52         5.82          9.18           0.0        11.59        30.12        30.04         6.07        35.62        17.52        30.80         0.00        0.0       0.0              0.0          0.0                 0.0              0.0              0.0       1.0         0.0         2.0        0.0      5.0       1.0       0.0     0.0             1.0       0.0     0.0          0.0         1.0                0.0          1.0     1.0           1.0     0.0     0.0      0.0       0.0                 0.0         0.0       0.0       0.0       0.0         0.0         1.0         0.0         0.0       0.0           1.0       0.0       0.0         0.0             0.0        0.0                0.0        0.0         0.0         0.0            0.0     0.0                0.0                0.0     5.0     3.0     0.0           1.0         0.0       0.0            0.0                     0.0         0.0         0.0       0.0                    0.0        0.0                     0.0           0.0            0.0           0.0           1.0          0.0              0.0          0.0       0.0    0.0         0.0           0.0         0.0                0.0           0.0          0.0          0.0           0.0               0.0      0.0      1.45  1243.99  21.37  16.89  16.89  15.10  10.00  10.00   7.42   7.42   5.28   5.28   3.72   3.72          -3.79  2.332427e+07   19.19    7.80    3.61            31.0        3.0      9.0                      0.0                       1.0                1.0                     1.0                      3.0               4.0            7.0         3.0            10.0                4.0                      0.0                       1.0                1.0        5.0     176.87      15.53        5.82       11.47        0.00        5.91        0.00      14.29      14.36       5.10        0.0       0.00      25.12      49.70      29.47       10.63        15.90          0.0          0.0       61.55        0.00       12.74       16.05       42.99         0.0       16.90         0.0      9.18      23.06      0.00     34.78      0.00      6.92     31.50     60.06       0.0     11.26  103.24\n",
       "3     3.65  134.21              1.00              1.65              2.26          0.38          430.32                 0.50              0.26                 0.26             -0.50  463.58                  0.0                180.0              12.73           12.73               0.17           -0.17         0.00          4.79           0.0         5.91        23.46        54.37         0.00        14.22        48.53        39.58         9.47        0.0       0.0              0.0          0.0                 0.0              0.0              0.0       1.0         0.0         2.0        0.0      2.0       1.0       0.0     0.0             2.0       0.0     0.0          0.0         2.0                0.0          0.0     1.0           1.0     0.0     0.0      0.0       0.0                 0.0         0.0       0.0       2.0       0.0         0.0         0.0         0.0         0.0       0.0           0.0       0.0       0.0         0.0             0.0        0.0                0.0        0.0         0.0         2.0            0.0     0.0                0.0                0.0     2.0     3.0     0.0           1.0         0.0       0.0            0.0                     0.0         0.0         0.0       0.0                    0.0        0.0                     0.0           0.0            0.0           0.0           1.0          0.0              0.0          0.0       0.0    0.0         0.0           0.0         0.0                0.0           0.0          0.0          0.0           0.0               0.0      0.0      1.33  1079.63  24.08  20.22  20.22  16.43  11.62  11.62   8.87   8.87   6.01   6.01   4.39   4.39          -3.52  5.628812e+07   23.63   10.61    5.88            34.0        3.0      8.0                      0.0                       1.0                1.0                     2.0                      1.0               3.0            6.0         3.0             8.0                8.0                      0.0                       1.0                1.0        4.0     200.20      25.01       17.32        0.00        0.00        5.91        0.00       9.89       0.00       5.10        0.0       0.00      68.65      48.56      19.91       25.01        11.51         11.5          0.0       55.50       12.84        0.00       35.46       48.53         0.0        0.00         0.0     14.27      17.41      0.00     15.51      0.00     38.77     37.53     65.35       0.0     11.50   91.51\n",
       "4     6.18  245.14              0.85              1.57              2.25          0.75          834.55                 0.46              0.33                 0.33             -0.46  914.19                  0.0                366.0              14.36           14.36               0.02           -2.43        83.87         39.29           0.0        54.81        63.36        11.99        12.01        41.07        58.08         0.00        23.68        0.0       3.0              2.0          0.0                 0.0              0.0              6.0       1.0         0.0         0.0        0.0      0.0       0.0       0.0     0.0             0.0       0.0     0.0          0.0         0.0                0.0          3.0     5.0           5.0     0.0     0.0      0.0       0.0                 0.0         0.0       1.0       5.0       0.0         0.0         0.0         0.0         0.0       0.0           0.0       0.0       0.0         0.0             0.0        3.0                3.0        0.0         1.0         3.0            0.0     0.0                0.0                0.0     1.0     0.0     0.0           0.0         0.0       0.0            0.0                     0.0         0.0         0.0       0.0                    0.0        0.0                     0.0           0.0            0.0           1.0           0.0          0.0              0.0          0.0       0.0    0.0         0.0           0.0         0.0                0.0           0.0          0.0          0.0           0.0               0.0      0.0      1.70  1755.50  48.17  40.61  40.61  30.75  23.92  23.92  19.59  19.59  14.48  14.48  10.12  10.12          -3.37  4.798321e+13   54.24   25.13   14.32            65.0        3.0     14.0                      1.0                       3.0                4.0                     0.0                      0.0               0.0           13.0         3.0            14.0                6.0                      1.0                       2.0                3.0        4.0     386.72      43.90       30.14        5.78        5.79       11.69        5.97      19.18       4.79       0.00        0.0      71.07     106.96      58.47      24.42        0.00         0.00          0.0          0.0      131.88       47.66       35.51      125.52       47.60         0.0        0.00         0.0     62.98      29.23      0.00      4.90     35.51    180.07     27.87     47.60       0.0      0.00  195.43"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "rdkit_vs = moldf.Mol.apply(calc_rdkit)\n",
    "rdkit_vs = rename_descriptors(rdkit_vs)\n",
    "rdkit_vs = rdkit_vs.astype(float).round(2)\n",
    "rdkit_vs.head()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "##### Calculate morgan fingerprints with 2048 bits and radius 3"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [],
   "source": [
    "def calcfp(mol,funcFPInfo=dict(radius=3, nBits=2048, useFeatures=False, useChirality = False)):\n",
    "    fp = AllChem.GetMorganFingerprintAsBitVect(mol, **funcFPInfo)\n",
    "    fp = pd.Series(np.asarray(fp))\n",
    "    fp = fp.add_prefix('Bit_')\n",
    "    return fp\n",
    "\n",
    "morgan_vs = moldf.Mol.apply(calcfp)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(835, 2236)"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "X_vs = pd.concat([rdkit_vs, morgan_vs], axis=1, join='inner').reset_index(drop=True)\n",
    "X_vs.shape"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "##### Clean descriptors"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(835, 2136)"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Load model's descriptors\n",
    "model_descriptors = pd.read_csv('descriptors/rdkit_morgan.csv.gz', index_col=0)\n",
    "\n",
    "# Filter out descriptors not present in the model\n",
    "descriptor_list = list(model_descriptors.columns.values)\n",
    "X_vs = X_vs[descriptor_list]\n",
    "X_vs.shape"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## 4. Virtual screening"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "##### Load the model"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {
    "scrolled": true
   },
   "outputs": [],
   "source": [
    "from sklearn.externals import joblib\n",
    "model = joblib.load('model/rf_rdkit_morgan.pkl')"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "##### Predict molecules"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "CPU times: user 180 ms, sys: 0 ns, total: 180 ms\n",
      "Wall time: 179 ms\n"
     ]
    }
   ],
   "source": [
    "%%time\n",
    "ad_threshold = 0.6\n",
    "\n",
    "y_pred = model.predict(X_vs)\n",
    "ad = model.predict_proba(X_vs)\n",
    "ad = np.amax(ad, axis=1) >= ad_threshold"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [],
   "source": [
    "pred = pd.DataFrame({'Prediction': y_pred,'AD': ad}, index=None)\n",
    "pred.AD[pred.AD == False] = np.nan\n",
    "pred.AD[pred.AD == True] = pred.Prediction.astype(int)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "VS pred: Counter({0: 646, 1: 189})\n",
      "VS pred AD: Counter({0: 400, 1: 80})\n",
      "Coverage of AD: 57.49%\n"
     ]
    }
   ],
   "source": [
    "pred_ad = pred.dropna().astype(int)\n",
    "coverage_ad = len(pred_ad) * 100 / len(pred)\n",
    "\n",
    "print('VS pred: %s' % Counter(pred.Prediction))\n",
    "print('VS pred AD: %s' % Counter(pred_ad.Prediction))\n",
    "print('Coverage of AD: %.2f%%' % coverage_ad)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "##  5. Exporting predictions"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Compound_name</th>\n",
       "      <th>Prediction</th>\n",
       "      <th>AD</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>ext_1</td>\n",
       "      <td>0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>ext_2</td>\n",
       "      <td>0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>ext_3</td>\n",
       "      <td>0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>ext_4</td>\n",
       "      <td>0</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>ext_5</td>\n",
       "      <td>0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>"
      ],
      "text/plain": [
       "  Compound_name  Prediction   AD\n",
       "0         ext_1           0  0.0\n",
       "1         ext_2           0  0.0\n",
       "2         ext_3           0  0.0\n",
       "3         ext_4           0  NaN\n",
       "4         ext_5           0  0.0"
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "predictions = pd.concat([moldf, pred], axis=1)\n",
    "predictions = predictions[['Compound_name', 'Prediction', 'AD']]\n",
    "predictions.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [],
   "source": [
    "predictions.to_csv('Test_pred-herg.csv')"
   ]
  }
 ],
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