导入库
import pandas as pd
from rdkit import Chem
from rdkit.Chem import rdMolDescriptors
from rdkit.Chem import Draw
import numpy as np
import warnings
warnings.filterwarnings("ignore")
载入数据
df = pd.read_csv('smiles.csv')
将smiles转换为RDKit的mol对象
df['mol'] = df['smiles'].apply(lambda x: Chem.MolFromSmiles(x))
绘制结构
Draw.MolsToGridImage(df['mol'][:5], molsPerRow=5, legends=list(df['smiles'][:5].values))