RDKit|基于RDKit探索化学空间-smiles悬停

Win10 RDKit2021.09.2 Python=3.7 基于RDKit探索化学空间-smiles悬停 导入库

import sysimport osimport pandas as pdimport numpy as npimport altair as altfrom rdkit import Chemfrom rdkit import rdbasefrom rdkit.Chem import AllChemfrom rdkit.Chem import DataStructsfrom rdkit.Chem import PandasToolsfrom rdkit.Chem import RDConfigfrom rdkit.Chem import Drawfrom rdkit.Chem.Draw import IPythonConsolefrom sklearn.decomposition import PCAprint(rdbase.rdkitVersion)

ROMol对象转换为smiles

df = PandasTools.LoadSDF('cdk2.sdf')df['SMILES&#