On Tue, Mar 6, 2012 at 11:53 AM, JP <[email protected]> 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 ------------------------------------------------------------------------------ Keep Your Developer Skills Current with LearnDevNow! The most comprehensive online learning library for Microsoft developers is just $99.99! Visual Studio, SharePoint, SQL - plus HTML5, CSS3, MVC3, Metro Style Apps, more. Free future releases when you subscribe now! http://p.sf.net/sfu/learndevnow-d2d _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
