RDKit | 基于RDKit的指定原子或键高亮

基于RDKit的指定原子或键高亮

指定原子或键高亮

HilightChemAtom.py 

  

   

    

     

    
    

     

      from rdkit import Chem
     
    
   

    

     

    
    

     

      from rdkit.Chem.Draw import rdMolDraw2D
     
    
   

    

     

    
    

     

      from IPython.display import SVG
     
    
   

    

     

    
    

     

      from io import BytesIO
     
    
   

    

     

    
    

     

      from PIL import Image
     
    
   

    

     

    
    

     

      from cairosvg import svg2png
     
    
   

    

     

    
    

     

      import argparse
     
    
   

    

     

    
    

     
 
     
    
   

    

     

    
    

     
 
     
    
   

    

     

    
    

     

      def generate_image(mol, highlight_atoms, highlight_bonds, atomColors, bondColors, radii, size, output, isNumber=False):
     
    
   

    

     

    
    

     
 
     
    
   

    

     

    
    

     

       print(highlight_atoms)
     
    
   

    

     

    
    

     

       print(highlight_bonds)
     
    
   

    

     

    
    

     

       print(atomColors)
     
    
   

    

     

    
    

     

       print(bondColors)
     
    
   

    

     

    
    

     
 
     
    
   

    

     

    
    

     

       image_data = BytesIO()
     
    
   

    

     

    
    

     

       view = rdMolDraw2D.MolDraw2DSVG(size[0], size[1])
     
    
   

    

     

    
    

     

       tm = rdMolDraw2D.PrepareMolForDrawing(mol)
     
    
   

    

     

    
    

     
 
     
    
   

    

     

    
    

     

       option = view.drawOptions()
     
    
   

    

     

    
    

     
 if isNumber:
     
    
   

    

     

    
    

     
 for atom in mol.GetAtoms():
     
    
   

    

     

    
    

     

       option.atomLabels[atom.GetIdx()] = atom.GetSymbol() + str(atom.GetIdx() + 1)
     
    
   

    

     

    
    

     
 
     
    
   

    

     

    
    

     

       view.DrawMolecule(tm, highlight
     
    
  
 

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/105122288