diff CADDSuite/galaxyconfigs/tools/AntitargetRescorer.xml @ 3:bb26168c5715

Uploaded

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/galaxyconfigs/tools/AntitargetRescorer.xml	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,32 @@
+
+<!--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="antitargetrescorer" name="AntitargetRescorer" version="0.95">
+    <description>rescore w/ anti-target dock-results</description>
+    <command interpreter="bash"><![CDATA[../../AntitargetRescorer 
+#if str( $t ) != ''  and str( $t ) != 'None' :
+   -t "$t"
+#end if
+#if str( $at ) != ''  and str( $at ) != 'None' :
+   -at "$at"
+#end if
+#if str( $o ) != ''  and str( $o ) != 'None' :
+   -o "$o"
+#end if
+ | tail -n 5
+]]></command>
+    <inputs>
+        <param name="t" optional="false" label="input file w/ target dock-results" type="data" format="mol2/sdf/drf"/>
+        <param name="at" optional="false" label="input file w/ anti-target dock-results" type="data" format="mol2/sdf/drf"/>
+    </inputs>
+    <outputs>
+        <data name="o" format="mol2/sdf/drf" format_source="t"/>
+    </outputs>
+    <help>This tool rescores docking output poses.
+AntitargetRescoring can be used to try to enhance target specificity. Therefore, dock your compounds into your target of interest and into a (very) different protein and supply the docking results here. All compounds that received a very good antitarget-score will thus be penalized, i.e. they will have a much worse score within the output file.
+
+As input we need:
+    * a file containing the compounds that are to be rescored. Supported formats are mol2, sdf or drf (DockResultFile, xml-based). Those compound should have been docket into the specified protein (i.e. the target).
+    * a file containing the same compounds docked into the antitarget.
+
+Output of this tool is a file in the same format as the input ligand file containing all compounds with scores obtained by rescoring in form of a property 'antitarget_rescore'.</help>
+</tool>
\ No newline at end of file