Mercurial > repos > bgruening > openbabel
diff filter/ob_filter.xml @ 7:12822efbd4a4
Uploaded
| author | bgruening |
|---|---|
| date | Sat, 11 May 2013 17:11:45 -0400 |
| parents | 6493d130f018 |
| children | cc63a42fd22e |
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--- a/filter/ob_filter.xml Fri Apr 26 11:05:19 2013 -0400 +++ b/filter/ob_filter.xml Sat May 11 17:11:45 2013 -0400 @@ -50,6 +50,10 @@ <option value="DrugLike">Drug-like properties</option> <option value="FragmentLike">Fragment-like properties</option> </param> + <when value="ruleof5" /> + <when value="LeadLike" /> + <when value="DrugLike" /> + <when value="FragmentLike" /> <when value="user"> <repeat name="filter_set" title="Filters selection"> <conditional name="filter_sel"> @@ -62,7 +66,8 @@ <option value="logp">Predicted value of LogP</option> <option value="mr">Predicted value for the Molecular Refractivity</option> <option value="atoms">Number of atoms</option> - <option value="hatoms">Number of heavy atoms</option> + <!-- Add later, we need to add a new smarts pattern to plugindefines.txt + <option value="hatoms">Number of heavy atoms</option>--> <!-- We skip that options, for further information please read: http://www.dalkescientific.com/writings/diary/archive/2011/06/04/dealing_with_sssr.html --> <!--<option value="rings">Number of rings</option>--> </param> @@ -116,6 +121,9 @@ <param name="filter_methods_opts" value="ruleof5" /> <output name="outfile" ftype="smi" file="ob_filter_on_CID2244.smi" /> </test> + <!-- + Limitation of the test framework: + https://trello.com/card/disambiguated-conditional-parameters-not-supported-in-unit-tests/506338ce32ae458f6d15e4b3/820 <test> <param name="infile" ftype="smi" value="CID_2244.smi"/> <param name="filter_methods_opts" value="user" /> @@ -124,6 +132,7 @@ <param name="hbd_max" value="5" /> <output name="outfile" ftype="smi" file="ob_filter_on_CID2244_2.smi" /> </test> + --> </tests> <help>
