系统:Windows 10 (x64)
Python: Python3.7
RDKit:2019.09.3
导入库
import sys
import os
from rdkit import Chem
from rdkit.Chem import Draw
from rdkit.Chem.Draw import IPythonConsole
from rdkit import rdBase
import matplotlib.pyplot as plt
%matplotlib inline
rdkit版本:
print(rdBase.rdkitVersion)
2019.09.3
载入数据绘制分子
testsmi = 'CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N'
mol = Chem.MolFromSmiles(testsmi)
mol