画单个分子

from rdkit import Chem
from rdkit.Chem import Draw
from rdkit.Chem.Draw.MolDrawing import MolDrawing, DrawingOptions
smiles = 'NC1=CCC(C2=CCC#CN2CC2OC3=CN2C(=O)C(=O)C3Nc2nc(C(F)(F)F)c(N=O)c(=O)[nH]2)C1=O'
mol = Chem.MolFromSmiles(smiles)

opts = DrawingOptions()
opts.includeAtomNumbers=True
img = Draw.MolToImage(mol,size=(500,500), options=opts)

img.save('D:/docking_mol_dqn/part_results/test.jpg')