Re: [Rdkit-discuss] reduced graphs fingerprints in postgresql cartridge

nsider exact matches for erg fp's and do not integrate any similarity metric Thanks in advance for ideas  Peter From: Maciek Wójcikowski Sent: Tuesday, December 17, 2019 20:18 To: Peter Schmidtke Cc: RDKit Discuss Subject: Re: [Rdkit-discuss] re

Re: [Rdkit-discuss] reduced graphs fingerprints in postgresql cartridge

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

Re: [Rdkit-discuss] reduced graphs fingerprints in postgresql cartridge

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.

Re: [Rdkit-discuss] reduced graphs fingerprints in postgresql cartridge

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

[Rdkit-discuss] reduced graphs fingerprints in postgresql cartridge

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?