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
Hi Christian,
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.
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
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H.-Christian Ehrlich
Zentrum für Bioinformatik,
