Excel中根据SMILES添加分子结构图片

#注：Excel中SMILES所在列名称需为'SMILES'
#yulong.shi
#2024.02.20
import pandas as pd 
import xlsxwriter
import openpyxl
import os
from rdkit import Chem
from rdkit.Chem import Draw
from rdkit.Chem.Draw.MolDrawing import MolDrawing,DrawingOptions


filename='ligand.xlsx'


# 读入要处理的数据
df = pd.read_excel(filename, engine='openpyxl',header=0)
 
# 根据smiles编码生成图片，生成的图片在figure文件夹中
def generation_images(data):
    if not os.path.isdir('figure'):
        os.mkdir('figure')
    draw = data['SMILES'].tolist()   #tolist()用于将数组或矩阵转为列表。
    for i in draw:
        mol = Chem.MolFromSmiles(i)
        Draw.MolToFile(mol,f'./figure/img{i}.png',size=(150,100))
 
# 创建excel表格，在首列插入生成的图片和原表格数据
def load_images(data):
    workbook = xlsxwriter.Workbook('dataset_with_images.xlsx')
    worksheet = workbook.add_worksheet('result')
    row_height = 75           # 设置行高
    worksheet.set_column('A:A', 21)   # 设置A列宽度
    worksheet.write_row(f'A1',['Structure',*list(df.columns)])
    for row in range(1, len(data)+1):
        worksheet.set_row(row, row_height)
        worksheet.write_row(f'B{row+1}',data.loc[row-1])
        worksheet.insert_image(f'A{row+1}', f'./figure/img'+str(data['SMILES'][row-1])+'.png')
    workbook.close()
 
generation_images(df)
load_images(df)

NAME SMILES Score
m1 CCC -6
m2 CCCN -7