I just checked in a small change that switches the postgresql cartridge over to use the new fingerprinter. The results look good!
Here are timings for searching a pool of 100K ZINC drug-like compounds using the query sets discussed in the previous email: Previous fingerprint: - Zinc fragments: 50 million pairs, 4413 hits, 3.7 seconds - Zinc leads: 50 million pairs, 1875 hits, 1.5 seconds - pubchem pieces; 82.3 million pairs, 2.5 million hits, 330 seconds New fingerprint: - Zinc fragments: 50 million pairs, 4413 hits, 0.9 seconds seconds - Zinc leads: 50 million pairs, 1875 hits, 0.7 seconds - pubchem pieces; 82.3 million pairs, 2.5 million hits, 166 seconds There's still some work to do in order to get this to work with SMARTS, but it looks like the general construction of the fingerprint works. -greg ------------------------------------------------------------------------------ Learn Windows Azure Live! Tuesday, Dec 13, 2011 Microsoft is holding a special Learn Windows Azure training event for developers. It will provide a great way to learn Windows Azure and what it provides. You can attend the event by watching it streamed LIVE online. Learn more at http://p.sf.net/sfu/ms-windowsazure _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
