Re: [Rdkit-discuss] Expected behaviour for rdkit.do_enhanced_stereo_sss in the postgres cartridge?

Hi Susan, On Wed, Jul 20, 2022 at 4:32 PM Susan Leung wrote: > > I just noticed this because I found other toolkits have the exact opposite > behaviour. I can see the point of view from both sides. > > With other toolkits, we can search for chirally pure molecules; however, > in RDKit we cannot

Re: [Rdkit-discuss] Expected behaviour for rdkit.do_enhanced_stereo_sss in the postgres cartridge?

Hi Greg, Thanks very much for the link to the documentation and for the explanation - yes I think it makes sense… I just noticed this because I found other toolkits have the exact opposite behaviour. I can see the point of view from both sides. With other toolkits, we can search for chirally

Re: [Rdkit-discuss] Expected behaviour for rdkit.do_enhanced_stereo_sss in the postgres cartridge?

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 @