RDKit | 基于随机森林(RF)预测SARS-CoV 3CL蛋白酶抑制剂的pIC50

导入库

  

   

    

     

    
    

     

      import sklearn
     
    
   

    

     

    
    

     

      from rdkit.Chem import AllChem
     
    
   

    

     

    
    

     

      from rdkit import Chem
     
    
   

    

     

    
    

     

      from rdkit.Chem import Descriptors
     
    
   

    

     

    
    

     

      from sklearn.model_selection import train_test_split
     
    
   

    

     

    
    

     

      from rdkit.ML.Descriptors import MoleculeDescriptors
     
    
   

    

     

    
    

     

      import pandas as pd
     
    
   

    

     

    
    

     

      from sklearn.pipeline import Pipeline
     
    
   

    

     

    
    

     

      from sklearn.impute import SimpleImputer
     
    
   

    

     

    
    

     

      import matplotlib.pyplot as plt
     
    
   

    

     

    
    

     

      from sklearn.ensemble import RandomForestRegressor
     
    
   

    

     

    
    

     

      import numpy as np
     
    
   

    

     

    
    

     

      from sklearn.metrics import r2_score,mean_absolute_error, mean_squared_error
     
    
   

    

     

    
    

     

      import seaborn as sn
     
    
   

    

     

    
    

     

      from sklearn.preprocessing import StandardScaler
     
    
   

    

     

    
    

     

      from rdkit.Avalon import pyAvalonTools
     
    
   

    

     

    
    

     
 
     
    
   

    

     

    
    

     

      from rdkit import rdBase
     
    
   

    

     

    
    

     

      print(rdBase.rdkitVersion)
     
    
  
 

2020.09.1

载入数据

  

   

    

     

    
    

     

      dataset = pd.read_csv('3CLprotease_inhibitors_133.csv')
     
    
   

    

     

    
    

     

      dataset.head()
     
    
  
 

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/112311203