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comparison CADDSuite-1.5/galaxyconfigs/tools/PocketCutter.xml @ 15:ac342506cd4e draft

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CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:08:49 -0400
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14:55c32b55c2c2 15:ac342506cd4e
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2 <!--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.-->
3 <tool id="pocketcutter" name="PocketCutter" version="1.5">
4 <description>cut binding pocket surface</description>
5 <command interpreter="bash"><![CDATA[../../PocketCutter
6 #if str( $rec ) != '' and str( $rec ) != 'None' :
7 -rec "$rec"
8 #end if
9 #if str( $rl ) != '' and str( $rl ) != 'None' :
10 -rl "$rl"
11 #end if
12 #if str( $o ) != '' and str( $o ) != 'None' :
13 -o "$o"
14 #end if
15 #if str( $ini ) != '' and str( $ini ) != 'None' :
16 -ini "$ini"
17 #end if
18 | tail -n 5
19 ]]></command>
20 <inputs>
21 <param name="rec" optional="false" label="receptor pdb-file" type="data" format="pdb"/>
22 <param name="rl" optional="true" label="reference ligand" type="data" format="mol2/sdf/drf"/>
23 <param name="ini" optional="true" label="input ini file" type="data" format="ini"/>
24 </inputs>
25 <outputs>
26 <data name="o" format="mol2/sdf/drf"/>
27 </outputs>
28 <help>This tools selects all atoms from a given protein structure that form part of the binding pocket's SES surface.
29
30 The location and size of the binding pocket can be obtained from either a given reference ligand or an ini file that contains a description as generated by the PocketDetector tool, or both.
31
32 The output of this tool is a molecule file that contain just the selected surface atoms and can be used e.g. with SurfaceMatcher.</help>
33 </tool>