RDKit | 分子处理入门

 

---

导入库

from rdkit import Chem
from rdkit.Chem import AllChem
from rdkit.Chem.Draw import IPythonConsole 
from rdkit.Chem.Draw.MolDrawing import MolDrawing, DrawingOptions 

修改分子默认显示 

DrawingOptions.bondLineWidth=1.8

 smiles转换为分子对象

mol = Chem.MolFromSmiles('CC(C)Cc1ccc(cc1)C(C)C(=O)O')

显示分子2D结构 

mol