The tests used by PerlMol are available at
http://cpansearch.perl.org/src/ITUB/Chemistry-File-SMARTS-0.22/t/pats/ .
Each test looks like this:
Pattern: [R2]
Options: permute 0 overlap 1
Mol: CCC12CC1CC2
Matched: (a4)
Matched: (a6)
Matched: ()
-
The only trick is to know that the
Hi Egon,
looks like a good and extensive unit test that covers the SMARTS language quite
well.
Thank you
Christian
On Apr 21, 2010, at 12:20 PM, Egon Willighagen wrote:
> 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 thin
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 te
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
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, Unive
