Hi Greg, the unit testing code for the RDKit smarts parser/matcher looks quite good. The diverse SMARTS pattern collection only contains the SMARTS and no matching/non-matching SMILES but could be used for SMARTS parser test. I will most likely extract smarts/smiles and put them in a QT unit test. If you are interested in getting the QT unit test files let me know.
Best Regards Christian On Apr 22, 2010, at 6:29 AM, Greg Landrum wrote: > 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 >> > --- H.-Christian Ehrlich Zentrum für Bioinformatik, Universität Hamburg Bundesstr. 43 22761 Hamburg, Germany www.zbh.uni-hamburg.de
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