While creating more detailed answer for you I stumbled upon very useful blogpost by Greg https://rdkit.blogspot.com/2017/04/using-custom-fingerprint-in-postgresql.html which explains in detail how custom fingerprints can be handled.
Both Tanimoto and Dice are supported for any sfp/bfp. ---- Pozdrawiam, | Best regards, Maciek Wójcikowski mac...@wojcikowski.pl wt., 17 gru 2019 o 18:38 Maciek Wójcikowski <mac...@wojcikowski.pl> napisał(a): > Hi Peter, > > You can index any binary fingerprint (both sparse and explicit). Also, you > can create any custom fp in python and pass it over to postgresql. That > said, I have not managed to transfer a sparse one from python to postgres, > only the explicit. > > Best, > Maciek > > wt., 17 gru 2019, 13:00 użytkownik Peter Schmidtke < > peter.schmid...@discngine.com> napisał: > >> Hi all, >> >> is it possible to index the reduced graphs fingerprints in the pgsql >> cartridge as well? From my understanding the fingerprint provided by rdkit >> isn’t exactly in the same format as for standard morgan fingerprints. >> Would this work anyhow? if yes with which similarity functions in pgsql? >> Anybody ever tried this and has a bit of documentation? >> >> Thanks in advance >> >> Peter >> _______________________________________________ >> 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
