On Jul 23, 2021, at 01:01, Gustavo Seabra <gustavo.sea...@gmail.com> wrote: > I actually want the sulfone to be found, if it is there. My problem is that I > also want flexibility to change the ring atoms and still find the ring as a > match, while considering a match on the sulfone only if it really is there. > (e.g., CF3 should *not* match.) Does it make sense?
Ahh, I see. No, there's no way to do that. The best I can suggest is to go back to the original Python implementation and change the code leading up to https://hg.sr.ht/~dalke/fmcs/browse/fmcs.py?rev=tip#L1929 so the initial seed is the sulfone instead of an (atom, bond, atom). Then use that to the the MCS with the sulfone, and if that fails, use RDKit's existing method. I point to my repository only because that's in Python and I know it better. If your C++ skills are better than mine, you might change the corresponding implementation in RDKit. Cheers, Andrew da...@dalkescientific.com _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
