环境
- Win10
- RDKit2020.09.1
- Python=3.7.9
基于双片段的分子生成
导入库
import numpy as np
from rdkit import rdBase, Chem
from rdkit.Chem import AllChem, Draw, BRICS, Descriptors
from rdkit.ML.Descriptors import MoleculeDescriptors
print(rdBase.rdkitVersion)
2020.09.1
载入数据
suppl = Chem.SDMolSupplier('logSdataset1290_2d.sdf')
mols_list = [mo
本文地址:https://blog.csdn.net/u012325865/article/details/112688194