Dear All,
I just started using RDKit, and I am having some troubles using
Draw.MolsToGridImage.
I have a number of SMILES. My Aim is to plot them in the same file while
highlighting a particular substructure (I have the SMILES for it as well).
I managed to create the image with all the compounds with the following:
for i in range(0,len(SMILES)-1):
ms[i] = Chem.MolFromSmiles(SMILES[i], sanitize=False)
ms[i].SetProp("_Name", compNAMES[i])
from rdkit.Chem import Draw
import image
img=Draw.MolsToGridImage(ms,molsPerRow=4,subImgSize=(800,800),
legends=[x.GetProp("_Name") for x in ms] )
img.save('/home/image.png')
I know for sure that the substructure (called MCS) is found in all the
compounds.
in fact ms[i].HasSubstructMatch(MCS) gives me True for any i
How could I highlight the substructure in the image in each compound?
is it possible?
Thanks in advance for your help
Best Wishes,
Francesco
--
Francesco Del Carratore
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