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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