RDKit | 基于RDKit探索化学空间-smiles悬停

Win10 RDKit2021.09.2 Python=3.7

import sys
import os
import pandas as pd
import numpy as np
import altair as alt

from rdkit import Chem
from rdkit import rdbase
from rdkit.Chem import AllChem
from rdkit.Chem import DataStructs
from rdkit.Chem import PandasTools
from rdkit.Chem import RDConfig
from rdkit.Chem import Draw
from rdkit.Chem.Draw import IPythonConsole

from sklearn.decomposition import PCA
print(rdbase.rdkitVersion)

ROMol对象转换为smiles

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