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
Hi Christian,
On Wed, Apr 21, 2010 at 12:14 PM, Noel O'Boyle 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.
>
The CDK has an e
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 d
