Hi RDKit community, I am currently using the Extended Reduced Graph algorithm from the RDKit package. The Smiles string I am testing with is C1C=CC2=CC=CC=C2O1. It is basically two fused aromatic rings and one of them has an Oxygen atom. When I am passing it through the ERG algorithm it is applying a double bond from the aromatic ring node to one of the bridgehead carbon atoms. I have contacted Dr. Stiefl, the original author of the paper and he said that this should not be happening based on the paper. Dr. Stiefl said I should reach out on RDKit mailing list since he did not develop the code for the RDKit on python himself and he believe it was Greg who developed. If someone could help me with this issue I would highly appreciate their effort. Link to notebook: https://nbviewer.jupyter.org/urls/gist.githubusercontent.com/jp-um/ff578eb1df494c56cc3e2d1c90bfbc35/raw/073621b581be831408d74b737f35188e57a47378/reduced_graphs_rdkit.ipynb. The sections of interest are sections 2 and 3, please ignore the other sections, those are about another issue which has since been resolved. Again, thanks in advance for the help. Regards, |
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
