Re: [Rdkit-discuss] SMARTS queries using FP in Postgres Cartridge

[Greg L. <gre...@gm...>]

On Tue, Mar 6, 2012 at 11:53 AM, JP <jea...@in...> wrote:
> Just for comparison, how large is your test database?

Those queries were from chembl12, so it's a bit over 1 million molecules.

> Do you think I should convert '[!#1;!#6;!#7;!#8;!#9;!#16;!Cl;!Br;!I]' to
> multiple SMILES queries instead?  Do you figure that would be faster?

Unfortunately not. There just aren't any bits in the fingerprint (as
currently constructed) that are going to help make this query fast.

-greg