基于RDKit绘制黑白颜色的分子
导入库
from rdkit import Chem
from rdkit.Chem import Draw
from rdkit.Chem.Draw import IPythonConsole
import rdkit
rdkit.__version__
2020.03.1
载入数据
ms = [Chem.MolFromSmiles(x) for x in ('Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12','CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O.[Na]')]
绘制分子(默认颜色)
Draw.MolsToGridImage(ms)
绘制分子(黑白颜色)