Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite-1.6/galaxyconfigs/tools/GridBuilder.xml @ 18:026f5a483650 draft default tip
Deleted selected files
author | marcel |
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date | Sun, 30 Nov 2014 03:47:45 -0500 |
parents | 25a03362403c |
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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> \ No newline at end of file