#!/usr/bin/python3 from rdkit import Chem from rdkit.Chem import Draw spl = Chem.SDMolSupplier('molecules.sdf') #读入分子库 mols = [] for mol in spl: mols.append(mol) # 获取前十个分子 mols = mols[:10] #输出分子结构 img = Draw.MolsToGridImage(mols, molsPerRow=5,subImgSize=(300, 300)) img.save("molecules1.png")
