Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite/galaxyconfigs/tools/TaGRes.xml @ 5:b7a89b15646f
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author | marcel |
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date | Tue, 12 Jul 2011 10:23:33 -0400 |
parents | ff6df146c0d5 |
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--- a/CADDSuite/galaxyconfigs/tools/TaGRes.xml Tue Jun 28 10:37:20 2011 -0400 +++ b/CADDSuite/galaxyconfigs/tools/TaGRes.xml Tue Jul 12 10:23:33 2011 -0400 @@ -1,6 +1,6 @@ <!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.--> -<tool id="tagres" name="TaGRes" version="0.94"> +<tool id="tagres" name="TaGRes" version="0.95"> <description>Target-specific Grid-Rescoring</description> <command interpreter="bash"><![CDATA[../../TaGRes #if str( $rec ) != '' and str( $rec ) != 'None' : @@ -18,6 +18,9 @@ #if str( $mod ) != '' and str( $mod ) != 'None' : -mod "$mod" #end if +#if str( $tf ) != '' and str( $tf ) != 'None' : + -tf "$tf" +#end if #if str( $o ) != '' and str( $o ) != 'None' : -o "$o" #end if @@ -30,17 +33,18 @@ | tail -n 5 ]]></command> <inputs> - <param name="rec" label="receptor pdb-file" optional="false" type="data" format="pdb"/> - <param name="rl" label="reference-ligand" optional="false" type="data" format="mol2/sdf/drf"/> - <param name="ini" label="configuration file" optional="true" type="data" format="ini"/> - <param name="i" label="compounds to be rescored" optional="false" type="data" format="mol2/sdf/drf"/> - <param name="mod" label="model-file generated by TaGRes-train" optional="false" type="data" format="data"/> - <param name="method" label="rescoring type: 'Rescoring3D' or 'Rescoring4D', or 'Rescoring1D'" optional="false" type="select"> + <param name="rec" optional="false" label="receptor pdb-file" type="data" format="pdb"/> + <param name="rl" optional="false" label="reference-ligand" type="data" format="mol2/sdf/drf"/> + <param name="ini" optional="true" label="configuration file" type="data" format="ini"/> + <param name="i" optional="false" label="compounds to be rescored" type="data" format="mol2/sdf/drf"/> + <param name="mod" optional="false" label="model-file generated by TaGRes-train" type="data" format="data"/> + <param name="tf" optional="true" label="Optional: top-scored fraction of compounds not to be rescored" type="text" min="0.000000" max="1.000000" area="true" size="1x5" value=""/> + <param name="method" optional="false" label="rescoring type: 'Rescoring3D' or 'Rescoring4D', or 'Rescoring1D'" type="select"> <option value="Rescoring3D">Rescoring3D</option> <option value="Rescoring4D">Rescoring4D</option> <option value="Rescoring1D">Rescoring1D</option> </param> - <param name="function" label="scoring function: 'MM' or 'PLP'" optional="true" type="select"> + <param name="function" optional="true" label="scoring function: 'MM' or 'PLP'" type="select"> <option value="MM">MM</option> <option value="PLP">PLP</option> </param>