Hi Susan, The expected behavior for substructure search with enhanced stereo is documented here: https://www.rdkit.org/docs/RDKit_Book.html#enhanced-stereochemistry-and-substructure-search
A quick explanation of the logic, assuming a single stereocenter for simplicity: - OR contains either the @ or the @@ form - AND contains both the @ and the @@ form. So OR is automatically a substructure of AND, but AND can never be a substructure of OR. ABS is clearly a substructure of AND (but not vice versa) whether or not ABS is a subset of OR isn't obvious; the code currently says that it is, but one could argue the other way Does that make sense? -greg On Wed, Jul 20, 2022 at 2:11 PM Susan Leung <susanhle...@gmail.com> wrote: > Hi all, > > > > I am trying to do substructure search, taking into account enhanced > stereochemistry using the postgres cartridge. > > > > I am finding : > > with an absolute query, it matches AND stereochemistry and OR > stereochemistry, > > With an OR query it matches AND stereochemistry, > > With an AND query it matches neither. > > > > Is this expected? Or please can anyone clarify the expecting behaviour > with rdkit.do_enhanced_stereo_sss=true? (Or point me to some > documentation if I've missed it!) > > > Thanks! > > > Susan > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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