Hi all, Is it possible to search for *partial* substructure matches using RDKit?
I'm aware of "HasSubstructMatch/ GetSubstructMatch", but my impression is that it only returns full matches (100%) of the required pattern in a structure. However, what I'd like to do is a bit different: Imagine I have one specific substructure (scaffold), and I'd like to search for molecules that have the full substructure *or part of it*, and maybe get the percentage of the substructure match? (100% = the full substructure is contained in the molecule). For example, if the pattern is a naphthalene and the molecule to search has a benzene, that would count as a 60% match. Is there a way to do that in RDKit? Thanks a lot! -- Gustavo Seabra _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
