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.head()
data['mol'] = data.SMILES.apply(Chem.MolFromSmiles)
data.head()
data.loc[:,'MolLogP'] = data['mol'].apply(Descriptors.MolLogP)
这是错误:
ArgumentError:Python 参数类型 rdkit.Chem.rdMolDescriptors.CalcCrippenDescriptors(无类型) 不匹配 C++ 签名: CalcCrippenDescriptors(类 RDKit::ROMol mol,bool includeHs=True,bool force=False) 谢谢