def penalized_logP(mol_or_smiles, masked=False, default=-5):
mol = get_mol(mol_or_smiles)
if mol is None:
return default
reward = logP(mol) - SA(mol) - get_num_rings_6(mol)
if masked and not mol_passes_filters(mol):
return default
return reward
def process_molecule(mol_row, isomeric):
mol_row = mol_row.decode('utf-8')
smiles, _id = mol_row.split()
if not mol_passes_filters(smiles):
return None
smiles = Chem.MolToSmiles(Chem.MolFromSmiles(smiles),
isomericSmiles=isomeric)
return _id, smiles
