def get_mol_objects(SMILES):
if type(SMILES) == list:
mols = [MolFromSmiles(SMILES) for SMILES in SMILES]
return [mol.UpdatePropertyCache(strict=False) for mol in mols if mol != None]
if type(SMILES) == str:
mol = MolFromSmiles(SMILES)
if mol != None:
return mol.UpdatePropertyCache(strict=False)
def processor(argv):
"""予測値とSMILESを文字列で返す関数。multiprocessing.Pool.imap用。"""
smiles, model = argv
smi = smiles.strip()
mol = MolFromSmiles(smi)
mol.UpdatePropertyCache(strict=True)
rdcalc = RDKitDescriptor()
xnew = np.array(rdcalc.transform([mol]))
# print(xnew,type(xnew))
ypred = model.predict(xnew)
t2 = t2_score(xnew, model)
q = q_value(xnew, model)
return '%s %.8f %.8f %.8f' % (smi, ypred, t2, q)
