diff CADDSuite-1.6/galaxyconfigs/tools/GridBuilder.xml @ 18:026f5a483650 draft default tip

Deleted selected files
author marcel
date Sun, 30 Nov 2014 03:47:45 -0500
parents 25a03362403c
children
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--- a/CADDSuite-1.6/galaxyconfigs/tools/GridBuilder.xml	Sat Dec 15 13:10:41 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,38 +0,0 @@
-
-<!--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="1.6">
-    <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.gz"/>
-    </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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