RDKit | 可视化重要片段

1. 导入依赖库

  

   

    

     

    
    

     

      from matplotlib.pyplot import figure, imshow, axis
     
    
   

    

     

    
    

     

      from rdkit import Chem
     
    
   

    

     

    
    

     

      from rdkit.Chem import AllChem
     
    
   

    

     

    
    

     

      from rdkit import DataStructs
     
    
   

    

     

    
    

     

      import numpy as np
     
    
   

    

     

    
    

     

      from sklearn.metrics import mean_squared_error
     
    
   

    

     

    
    

     

      from sklearn.metrics import r2_score
     
    
   

    

     

    
    

     

      from math import sqrt
     
    
   

    

     

    
    

     

      from sklearn.ensemble import RandomForestRegressor
     
    
   

    

     

    
    

     

      from sklearn.model_selection import train_test_split
     
    
   

    

     

    
    

     

      from math import log10
     
    
   

    

     

    
    

     

      from rdkit.Chem.Draw import IPythonConsole
     
    
   

    

     

    
    

     

      from rdkit.Chem import Draw
     
    
   

    

     

    
    

     

      from IPython.display import display, Markdown, HTML
     
    
   

    

     

    
    

     

      %matplotlib inline
     
    
  
 

2. 载入数据

  

   

    

     

    
    

     

      #load sdf file
     
    
   

    

     

    
    

     

      data = "CHEMBL952131_EGFR.sdf"
     
    
  
 

3. 定义描述符计算函数

  

   

    

     

    
    

     

      def sdf_to_desc(data):
     
    
   

    

     

    
    

     

       fps = []
     
    
   

    

     

    
    

     

       targets = []
     
    
   

    

     

    
    

     

       n
     
    
  
 

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/100802064