Hi Jan, I think you will have to add some extra logic to your program to check the hit atoms are the same. I don’t think you can do it directly in SMARTS. Best regards, Dave
On Fri, 24 Jul 2020 at 15:08, Jan Halborg Jensen <jhjen...@chem.ku.dk> wrote: > Is there a way to find a [C]([#X])[#X] pattern, where X=X, that finds > C(C)C, C(O)O, C(F)F, etc., but not C(C)O, etc.? > > Best regards, Jan > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > -- David Cosgrove Freelance computational chemistry and chemoinformatics developer http://cozchemix.co.uk
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