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rdkit mol to grid common core aligned Code Example
rdkit mol to grid common core aligned 
>>> p = Chem.MolFromSmiles('[nH]1cnc2cncnc21')
>>> subms = [x for x in ms if x.HasSubstructMatch(p)]
>>> len(subms)
14
>>> AllChem.Compute2DCoords(p)
0
>>> for m in subms:
...   _ = AllChem.GenerateDepictionMatching2DStructure(m,p)
>>> img=Draw.MolsToGridImage(subms,molsPerRow=4,subImgSize=(200,200),legends=[x.GetProp("_Name") for x in subms])    
>>> img.save('images/cdk2_molgrid.aligned.o.png')
Source: www.rdkit.org



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Category:
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Sub Category:
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