On Feb 24, 2010, at 10:08 AM, Mark Rijnbeek wrote: > > Hi, > > It'd be interesting to see the examples (pattern and molecule). In > my database search toolkit (Orchem) I also implemented SMARTS > searching, but the CDK's performance was not good. I haven't looked > into this further. But here's an idea. As JoeLib is licensed under > the GNU General Public License, would it be an option to incorporate > the JoeLib implementation into the CDK? > I'd volunteer myself to try and do this, if in principle we are > allowed to. Any thoughts anyone?
Is it the SMARTS parsing that is the bottleneck? Or the actual isomorphism step? if the latter then switch from the UIT to one Syed's isomorphism implementations would likely speed things up ---------------------------------------------------- Rajarshi Guha | NIH Chemical Genomics Center http://www.rguha.net | http://ncgc.nih.gov ---------------------------------------------------- I'm related to people I don't relate to." -Calvin ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
