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, 'BaseFeatures.fdef')
factory 

标签：药效,python,rdkit,fdefName,RDConfig,import,Chem
来源： https://blog.csdn.net/weixin_43236007/article/details/121281201