Gustavo - That sounds like the "maximum common substructure" problem. Here's the relevant section in RDKit's "Getting started in Python"
https://www.rdkit.org/docs/GettingStartedInPython.html#maximum-common-substructure *dan nealschneider* | lead developer [image: Schrodinger Logo] <https://www.schrodinger.com/> On Thu, Nov 19, 2020 at 8:50 AM Gustavo Seabra <gustavo.sea...@gmail.com> wrote: > 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 >
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
