RDKit | 分子坐标的测量和绘图

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      from rdkit import Chem
     
    
   

    

     

    
    

     

      from rdkit.Chem import AllChem
     
    
   

    

     

    
    

     

      from rdkit.Chem.Draw import IPythonConsole
     
    
   

    

     

    
    

     

      from rdkit.Chem import PyMol
     
    
   

    

     

    
    

     

      import pickle
     
    
  
 

molH = pickle.load(open('molH_confs.pkl','rb'))
 

confs = molH.GetConformers()
 

diheds = [Chem.rdMolTransforms.GetDihedralDeg(conf,1,3,4,5) for conf in confs]
 

  

   

    

     

    
    

     

      %matplotlib inline 
     
    
   

    

     

    
    

     

      import matplotlib.pyplot as plt
     
    
   

    

     

    
    

     

      plt.style.use('ggplot')
     
    
  
 

  

   

    

     

    
    

     

      fig,ax = plt.subplots()
     
    
   

    

     

    
    

     

      n,bins,patches = ax.hist(diheds,bins=36)
     
    
   

    

     

    
    

     

      ax.set_xlabel('Dihedral Angle')
     
    
   

    

     

    
    

     

      ax.set_ylabel('Counts');
     
    
  
 

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/100833313