Hi Paolo, thanks for your response. You're right, it should not be a performance issue to re-run GetSubstructureMatch on the small subset that do match. I'll do that. Thanks, Alexis
On Wed, 12 Jan 2022 at 18:22, Paolo Tosco <paolo.tosco.m...@gmail.com> wrote: > Hi Alexis, > > the rationale behind the SubstructLibrary is providing functionality to > efficiently screen very large libraries (millions of structures) for hits. > In this scenario, one is only interested in whether a molecule is a match > or not, which is the task the SubstructLibrary is optimized for. > > If you need the matching indices, e.g. to highlight the matching > substructure for visualization purposes, you are most likely dealing with a > small subset of hits, so re-running again a standard GetSubstructMatch on > the small subset of molecules previously identified by SubstructLibrary to > get the atom indices should not be a major performance problem. > > Cheers, > p. > > On Wed, Jan 12, 2022 at 4:58 PM Alexis Parenty < > alexis.parenty.h...@gmail.com> wrote: > >> Hi everyone, >> >> Is it possible to get more information on the atom idexes matching >> fragments when using the module rdSubstructLibrary? >> >> I use GetMatches to have the row indexes of the dataset that match a >> particular substructure but when there is a match, I would also want to >> know the atom idexes of each dataset structure involved in the match. >> >> Thanks, >> >> Alexis >> _______________________________________________ >> Rdkit-discuss mailing list >> Rdkit-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >> >
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