RDKit | 基于SMILES查找化合物的MACCS密钥

导入包

  

   

    

     

    
    

     

      from rdkit import Chem
     
    
   

    

     

    
    

     

      from rdkit.Chem import MACCSkeys
     
    
   

    

     

    
    

     

      from rdkit import DataStructs
     
    
   

    

     

    
    

     

      import numpy as np
     
    
  
 

载入smiles并计算MACCS Keys

  

   

    

     

    
    

     

      mol = Chem.MolFromSmiles('OC(=O)C1=C(C=CC=C1)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4Br)O)Br')
     
    
   

    

     

    
    

     

      fps = MACCSkeys.GenMACCSKeys(mol)
     
    
  
 

print(fps)
 

<rdkit.DataStructs.cDataStructs.ExplicitBitVect object at 0x000002C5F28A1F30>
 

  

   

    

     

    
    

     

      fp_bits = tuple(fps.GetOnBits())
     
    
   

    

     

    
    

     

      print(fp_bits)
     
    
  
 

(46, 57, 62, 87, 89, 98, 101, 105, 107, 113, 123, 125, 127, 131, 134, 136, 137, 139, 140, 143, 144, 145, 
 

文章来源: drugai.blog.csdn.net，作者：DrugAI，版权归原作者所有，如需转载，请联系作者。

原文链接：drugai.blog.csdn.net/article/details/101697880