Thanks Maciek, will check that out just wasn’t sure if this applies correctly to the reduced graph fingerprints which seemed a bit different: ie: https://iwatobipen.wordpress.com/2016/01/16/ergfingerprint-in-rdkit
Anyway, we’ll try that out and write something up in case it’s working ;) Cheers Peter On 17 Dec 2019, at 20:18, Maciek Wójcikowski <mac...@wojcikowski.pl<mailto:mac...@wojcikowski.pl>> wrote: 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<mailto:mac...@wojcikowski.pl> wt., 17 gru 2019 o 18:38 Maciek Wójcikowski <mac...@wojcikowski.pl<mailto: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<mailto: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<mailto:Rdkit-discuss@lists.sourceforge.net> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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