RDKit:Similarity map with labels

 

#导入模块和包

#!/usr/bin/python3

from rdkit import Chem
from rdkit.Chem import Draw
from rdkit.Chem.Draw import SimilarityMaps
import matplotlib as mpl

#载入分子,计算指纹

m1 = Chem.MolFromSmiles(‘c1cccc2c1cccc2’)
m2 = Chem.MolFromSmiles(‘c1cccc2c1cncc2’)
fig,maxweight = SimilarityMaps.GetSimilarityMapForFingerprint(m1,m2,SimilarityMaps.GetAPFingerprint)

#获取相似性label

ax = fig.axes[0]
ax.set_title(‘pyridine compared to benzene’)
fig

 

 

 

 

 

 

 

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