[Rdkit-discuss] tuning postgres for substructure search

Dear all, Has anyone experience with the postgrsql.conf and tuning its parameters for efficient sub structure search in collections of about 5-10 million compounds? We have about 250GB of RAM and 40 CPUs at hand. Concurrency will be around 10 simultaneous connections/queries so any memory

Re: [Rdkit-discuss] smarts vs smiles database queries and explicit hydrogens

Thank you both Greg & Markus – I`ll happily wait for it to appear in conda in the near future ☺ Alex From: Markus Sitzmann [mailto:markus.sitzm...@gmail.com] Sent: Wednesday, November 23, 2016 3:40 PM To: Alexander Klenner-Bajaja Cc: rdkit-discuss@lists.sourceforge.net Subject: Re: [R

[Rdkit-discuss] smarts vs smiles database queries and explicit hydrogens

Hi all, I am currently exploring the possibilities of the RDKit database cartridge for substructure search- I installed everything following the tutorial from http://www.rdkit.org/docs/Install.html Very nice tutorial - worked perfectly fine. Since we are exploring solutions for browser