Hello everyone, I new here so at the beginning I'd like to introduce myself. My name is Matthew and I'm student of Bioinformatics at the University of Warsaw. I am also RDKit newbie so please be patient.
Currently I’m working on couple of small services using PostgreSQL cartridge and RDKit Python wrapper. Debian 3.9.6-1 x86_64 GNU/Linux PostgreSQL 9.1.9 RDKit 2013_03_2 I obtain quite different similarity values using Postgres and Python. For example for simple script available here: http://pastebin.com/M8j3dMCj (empty db named foo, cartridge installed with schema rdkit) i get output like below. Morgan: python = 0.145833333333, postgres = 0.179775280899 RDKit : python = 0.427549194991, postgres = 0.485889570552 MACCS : python = 0.597402597403, postgres = 0.597402597403 Atompair : python = 0.21935483871, postgres = 0.322335025381 Torsion (dice) : python = 0.102941176471, postgres = 0.246153846154 Layered: python = 0.555211558308, postgres = 0.654569892473 I assume it's mainly because of difference in fingerprint size and I tried changing parameters on Python side but no luck so far. I would be grateful for any help. Kind regards, Matthew ------------------------------------------------------------------------------ See everything from the browser to the database with AppDynamics Get end-to-end visibility with application monitoring from AppDynamics Isolate bottlenecks and diagnose root cause in seconds. Start your free trial of AppDynamics Pro today! http://pubads.g.doubleclick.net/gampad/clk?id=48808831&iu=/4140/ostg.clktrk _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
