Hi Thomas, very interesting indeed. Thanks a lot.
Cheers, Chris On 21 Jan 2011, at 12:06, Thomas Strunz wrote: > > Hi all, > > just a few short comments if anyone is interested: > > • I'm using multiple threads to read + create the Molecules. On an i7 > 870 @stock CPU (my personal desktop, 4 cores) search speed basically scales > 100% going from 2 to 4 of such reader threads (while having only 1 that does > the graph matching). In numbers: I'm searching for benzene in 65'000 records > ( a subset of a subset of the Zinc Databasehttp://zinc.docking.org/). The > search returns 37914 hits in about 22 s (2 threads) and about 11 s(4 threads). > The issue is that the search only returns the ID so all hits will > have to be created a second time for displaying. > > • I created SMILES from above Molecules. Creating Molecules from SMILES > is slightly slower than from Molfiles, hence search speed is slower too. The > difference is around 15%. > > • I will probably make the source available some time. Have never done > this and not sure how to proceed especially concerning licenses of all the > used libraries and which one to use myself. Also I would probably need to > create some kind of QuickStart Guide / Documentation to make it > usable/understandable. So this could take some time. > > Regards, > > Thomas > > > ------------------------------------------------------------------------------ > Special Offer-- Download ArcSight Logger for FREE (a $49 USD value)! > Finally, a world-class log management solution at an even better price-free! > Download using promo code Free_Logger_4_Dev2Dev. Offer expires > February 28th, so secure your free ArcSight Logger TODAY! > http://p.sf.net/sfu/arcsight-sfd2d_______________________________________________ > Cdk-user mailing list > Cdk-user@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/cdk-user -- Dr. Christoph Steinbeck Head of Chemoinformatics and Metabolism European Bioinformatics Institute (EBI) Wellcome Trust Genome Campus Hinxton, Cambridge CB10 1SD UK Phone +44 1223 49 2640 Video meliora proboque deteriora sequor. ... Ovid, Metamorphoses VII, 20/21 ------------------------------------------------------------------------------ Special Offer-- Download ArcSight Logger for FREE (a $49 USD value)! Finally, a world-class log management solution at an even better price-free! Download using promo code Free_Logger_4_Dev2Dev. Offer expires February 28th, so secure your free ArcSight Logger TODAY! http://p.sf.net/sfu/arcsight-sfd2d _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
