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

Uploaded

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/galaxyconfigs/tools/InteractionConstraintDefiner.xml	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,37 @@
+
+<!--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="interactionconstraintdefiner" name="InteractionConstraintDefiner" version="0.95">
+    <description>define interaction constraint</description>
+    <command interpreter="bash"><![CDATA[../../InteractionConstraintDefiner 
+#if str( $res ) != ''  and str( $res ) != 'None' :
+   -res "$res"
+#end if
+#if str( $ini ) != ''  and str( $ini ) != 'None' :
+   -ini "$ini"
+#end if
+#if str( $s ) != ''  and str( $s ) != 'None' :
+   -s "$s"
+#end if
+#if str( $p ) != ''  and str( $p ) != 'None' :
+   -p "$p"
+#end if
+#if str( $o ) != ''  and str( $o ) != 'None' :
+   -o "$o"
+#end if
+ | tail -n 5
+]]></command>
+    <inputs>
+        <param name="ini" optional="true" label="input configuration file" type="data" format="ini"/>
+        <param name="res" optional="false" label="residue ID" area="true" type="text" size="1x15"/>
+        <param name="s" optional="false" label="desired minimal interation (score) between ligand and specified residue(s)" type="text" area="true" size="1x5" value="-2.0"/>
+        <param name="p" optional="false" label="penalty value" type="text" area="true" size="1x5" value="10"/>
+    </inputs>
+    <outputs>
+        <data name="o" format="ini"/>
+    </outputs>
+    <help>This tool allows to define interaction constraints for docking or scoring.
+
+The constraint to be created will enforce a specified minimal interaction between ligands and the specified residue(s) of the receptor. Please specify residue IDs in the following manner: &lt;chain-ID&gt;:&lt;residue-ID&gt;, e.g. A:57. If you want to use more than one residue, separate their IDs by commas, e.g. A:57,B:17.
+
+Output of this tool is a ini-file that contains the desired interaction constraint.</help>
+</tool>
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