rdkit&python | 计算药效团之间的几何距离

rdkit&python | 计算药效团之间的几何距离

from rdkit import Chem
from rdkit.Chem import AllChem
from rdkit import RDConfig
from rdkit.Chem import ChemicalFeatures

读取rdkit内置药效团文件

fdefName = os.path.join(RDConfig.RDDataDir,