RDKit | 统计分子库中某种元素出现的次数

 

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))