Hi Christian, A quick followup from Noel and Egon's posts: The unit testing code for the RDKit smarts parser/matcher is here: http://rdkit.svn.sourceforge.net/viewvc/rdkit/trunk/Code/GraphMol/SmilesParse/smatest.cpp
For larger-scale/regression testing work, there is a collection of diverse SMARTS patterns in: http://rdkit.svn.sourceforge.net/viewvc/rdkit/trunk/Data/SmartsLib/RLewis_smarts.txt I use these for regression testing the RDKit, but the data aren't in a form that's useable for others. If there's interest I would be happy to get the tests into a more useful form. Best Regards, -greg On Wed, Apr 21, 2010 at 12:14 PM, Noel O'Boyle <baoille...@gmail.com> wrote: > > Do you mean a validation test set? I don't think there is any standard set. > You could take a look at the test suites of the various BO projects > (OpenBabel, CDK, RDKit, even JOELib) and put one together. > > A standard set would be very useful. If you do create one, could you email > this list with the details? > > - Noel > > On 20 April 2010 13:15, H.-Christian Ehrlich <ehrl...@zbh.uni-hamburg.de> > wrote: >> >> Hello everybody, >> my name is Christian and I am new to the list. I am currently working on a >> SMARTS-based substructure search tool and I am looking for a more or less >> standard benchmark set. >> I am thankful for any kind of input. >> Christian >> --- >> H.-Christian Ehrlich >> Zentrum für Bioinformatik, Universität Hamburg >> Bundesstr. 43 >> 22761 Hamburg, Germany >> www.zbh.uni-hamburg.de >> >> >> >> >> ------------------------------------------------------------------------------ >> 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 >> _______________________________________________ >> Blueobelisk-discuss mailing list >> Blueobelisk-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss >> > > > ------------------------------------------------------------------------------ > > _______________________________________________ > Blueobelisk-discuss mailing list > Blueobelisk-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss > ------------------------------------------------------------------------------ _______________________________________________ Blueobelisk-discuss mailing list Blueobelisk-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
