diff CADDSuite-1.0.1/galaxyconfigs/tools/GridBuilder.xml @ 5:e30a41af9d2b

Uploaded

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite-1.0.1/galaxyconfigs/tools/GridBuilder.xml	Tue Nov 15 10:53:16 2011 -0500
@@ -0,0 +1,38 @@
+
+<!--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="gridbuilder" name="GridBuilder" version="1.0.1">
+    <description>create score-grids for docking</description>
+    <command interpreter="bash"><![CDATA[../../GridBuilder 
+#if str( $rec ) != ''  and str( $rec ) != 'None' :
+   -rec "$rec"
+#end if
+#if str( $rl ) != ''  and str( $rl ) != 'None' :
+   -rl "$rl"
+#end if
+#if str( $ini ) != ''  and str( $ini ) != 'None' :
+   -ini "$ini"
+#end if
+#if str( $grd ) != ''  and str( $grd ) != 'None' :
+   -grd "$grd"
+#end if
+ | tail -n 5
+]]></command>
+    <inputs>
+        <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"/>
+    </inputs>
+    <outputs>
+        <data name="grd" format="grd.tgz"/>
+    </outputs>
+    <help>This tool precalculates a score-grid for a binding pocket of a given receptor.
+
+As input we need:
+    * a file containing a protonated protein in pdb-format
+    * a file containing a reference ligand.
+      This reference ligand should be located in the binding pocket, 
+      so that a grid can be precalculated around it.
+      Supported formats are mol2, sdf or drf (DockResultFile, xml-based).
+
+Output of this tool is a file containing the score-grids that can be used by docking-/scoring-tools (e.g. IMeedyDock).</help>
+</tool>
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