记录批量将smiles转化为mol，并将分子图保存为png代码

这个代码可以用于自动把所有分子的分子图保存为png格式。

import sys
sys.path.append('/home/li/.conda/envs/li/lib/python3.7/site-packages')
from rdkit import Chem
from rdkit.Chem import Draw


smis=[]
for i in open ("/home/li/draw_molecule_picture/moses2_smiles.txt"):
    smis.append(i)


mols = []
for smi in smis:
    mol = Chem.MolFromSmiles(smi)
    mols.append(mol)

for j in range(38726):
    print(j)
    mols[j] = mols[j*50:(j+1)*50]
    # output picture
    try:
        img = Draw.MolsToGridImage(mols[j], molsPerRow=5, subImgSize=(300, 300))
        img.save('/home/li/draw_molecule_picture/'+str(j)+'.png')
    except:
        print("第"+str(j)+"张图片显示不出来")