Hi,
I'm trying to obtain an extended reduced graph representation of a molecule
as a character string. If I use this SMILES (like Fig 1 of the
Stiefl paper): :CC(C)CCc2ccc1cncc(CN)c1c2, corresponding to
[image: image.png]
after running
m = Chem.MolFromSmiles("CC(C)CCc2ccc1cncc(CN)c1c2")
Chem.rdReducedGraphs.GenerateMolExtendedReducedGraph(m)
I obtain this ErG:
[image: image.png]
But is there a way to obtain the character string representation of this
graph? In addition, I see that some of the features have not been
abstracted, like the hydrophobic moiety at the right tail, or the N and NH2
have not been replaced by a positive charge, etc.
I'd acknowledge any help in this matter.
Thanks a lot
Gonzalo
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
