import pandas as pd
import numpy as np
from rdkit import DataStructs
from rdkit import Chem
from rdkit import DataStructs
from rdkit.Chem import Descriptors
from rdkit.Chem import PandasTools
from rdkit.Chem import AllChem
from rdkit.Chem import Draw
from utility import FeatureGenerator
data = pd.read_csv('E:/RDkit/Nitro aromatic.csv')
PandasTools.AddMoleculeColumnToFrame(data,'SMILES','mol',includeFingerprints=True)
data['mol'] = data.SMILES.apply(Chem.MolFromSmiles)
data.head()
data.loc[:,'MolLogP'] = data['mol'].apply(Descriptors.MolLogP)
错误提示是：
This is the error:
ArgumentError: Python argument types in rdkit.Chem.rdMolDescriptors.CalcCrippenDescriptors(NoneType)
did not match C++ signature:
CalcCrippenDescriptors(class RDKit::ROMol mol, bool includeHs=True, bool force=False)