diff CADDSuite/galaxyconfigs/tools/TaGRes.xml @ 5:b7a89b15646f

Uploaded

--- 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>