RDKit | 基于RDKit和化学信息学探索化学空间

环境

• Win10
• RDKit2020.09.1
• Python=3.7.9

导入库

  

   

    

     

    
    

     

      import pandas as pd
     
    
   

    

     

    
    

     

      import matplotlib.cm as cm
     
    
   

    

     

    
    

     

      from matplotlib import pyplot as plt
     
    
   

    

     

    
    

     

      import seaborn as sns
     
    
   

    

     

    
    

     

      import numpy as np
     
    
   

    

     

    
    

     

      from sklearn.decomposition import PCA
     
    
   

    

     

    
    

     

      from sklearn.preprocessing import StandardScaler
     
    
   

    

     

    
    

     

      from sklearn.metrics import silhouette_samples, silhouette_score
     
    
   

    

     

    
    

     

      from sklearn.cluster import KMeans
     
    
   

    

     

    
    

     

      from sklearn import datasets, decomposition
     
    
   

    

     

    
    

     

      from sklearn.manifold import TSNE
     
    
   

    

     

    
    

     

      from rdkit import Chem, DataStructs
     
    
   

    

     

    
    

     

      from rdkit.Chem import AllChem, MACCSkeys, Descriptors, Descriptors3D, Draw, rdMolDescriptors, Draw, PandasTools
     
    
   

    

     

    
    

     

      from rdkit.DataManip.Metric.rdMetricMatrixCalc import GetTanimotoSimMat, GetTanimotoDistMat
     
    
   

    

     

    
    

     

      from rdkit.Chem.Draw import IPythonConsole
     
    
   

    

     

    
    

     

      import progressbar
     
    
   

    

     

    
    

     

      from math import pi
     
    
   

    

     

    
    

     
 
     
    
   

    

     

    
    

     

      %config Completer.use_jedi = False
     
    
   

    

     

    
    

     

      PandasTools.RenderImagesI
     
    
  
 

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/120561452