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

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<!--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>