Hi Susan, On Wed, Jul 20, 2022 at 4:32 PM Susan Leung <susanhle...@gmail.com> 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 (e.g. using @ in a query would return @, OR and AND). > You are correct that there's not currently a way to do a search such that specified chirality is not a substructure match of enhanced stereo. That would need to be done in a post-processing step and isn't trivial. That's something we could add. > Also it seems with RDKit, using a more general query e.g. OR, gives fewer > hits than a more restrictive query e.g. ABS. > That's an interesting point which, I think, comes down to whether or not OR (general) is a substructure of @ (specific). At the moment it's not, but I think there's an argument to be made either way. In case it's useful, here's a gist which shows the matching rules: https://gist.github.com/greglandrum/29e3c72b401ed5d88726be05908f100f -greg
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