diff --git a/scripts/conformer/gen_uniform_samples_with_rewards.py b/scripts/conformer/gen_uniform_samples_with_rewards.py index 3b8ad684..1235433a 100644 --- a/scripts/conformer/gen_uniform_samples_with_rewards.py +++ b/scripts/conformer/gen_uniform_samples_with_rewards.py @@ -1,24 +1,22 @@ # tblite import should stay here first! othervise everything fails with tblite errors -from gflownet.proxy.conformers.tblite import TBLiteMoleculeEnergy - +import argparse import os -import pandas as pd -import numpy as np import pickle -import argparse from pathlib import Path -import seaborn as sns -import matplotlib.pyplot as plt -from tqdm import tqdm -from rdkit.Chem import AllChem, rdMolTransforms -from gflownet.envs.conformers.conformer import PREDEFINED_SMILES +import matplotlib.pyplot as plt +import numpy as np +import pandas as pd +import seaborn as sns +from gflownet.envs.conformers.conformer import PREDEFINED_SMILES, Conformer +from gflownet.proxy.conformers.tblite import TBLiteMoleculeEnergy +from gflownet.proxy.conformers.torchani import TorchANIMoleculeEnergy from gflownet.utils.molecule.rotatable_bonds import ( - get_rotatable_ta_list, find_rotor_from_smiles, + get_rotatable_ta_list, ) -from gflownet.proxy.conformers.torchani import TorchANIMoleculeEnergy -from gflownet.envs.conformers.conformer import Conformer +from rdkit.Chem import AllChem, rdMolTransforms +from tqdm import tqdm def get_uniform_samples_and_energy_weights(smiles, n_samples, energy_model="torchani"):