Mercurial > repos > marcel > caddsuite_linux_x86_64

comparison CADDSuite/galaxyconfigs/tools/IMGDock.xml @ 5:b7a89b15646f

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
Uploaded
author marcel
date Tue, 12 Jul 2011 10:23:33 -0400
parents 867bf9f815a0
children
comparison
equal deleted inserted replaced
4:02c8570cde57 5:b7a89b15646f
1 1
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.--> 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="imeedydock" name="IMGDock" version="0.94"> 3 <tool id="imeedydock" name="IMGDock" version="0.95">
4 <description>Iterative Multi-Greedy Docking</description> 4 <description>Iterative Multi-Greedy Docking</description>
5 <command interpreter="bash"><![CDATA[../../IMGDock 5 <command interpreter="bash"><![CDATA[../../IMGDock
6 #if str( $rec ) != '' and str( $rec ) != 'None' : 6 #if str( $rec ) != '' and str( $rec ) != 'None' :
7 -rec "$rec" 7 -rec "$rec"
8 #end if 8 #end if
22 -grd "$grd" 22 -grd "$grd"
23 #end if 23 #end if
24 | tail -n 5 24 | tail -n 5
25 ]]></command> 25 ]]></command>
26 <inputs> 26 <inputs>
27 <param name="rec" label="receptor pdb-file" optional="false" type="data" format="pdb"/> 27 <param name="rec" optional="false" label="receptor pdb-file" type="data" format="pdb"/>
28 <param name="rl" label="reference-ligand" optional="false" type="data" format="mol2/sdf/drf"/> 28 <param name="rl" optional="false" label="reference-ligand" type="data" format="mol2/sdf/drf"/>
29 <param name="ini" label="configuration file" optional="true" type="data" format="ini"/> 29 <param name="ini" optional="true" label="configuration file" type="data" format="ini"/>
30 <param name="i" label="compounds to be docked" optional="false" type="data" format="mol2/sdf/drf"/> 30 <param name="i" optional="false" label="compounds to be docked" type="data" format="mol2/sdf/drf"/>
31 <param name="grd" label="ScoreGrid file" optional="false" type="data" format="grd.tgz"/> 31 <param name="grd" optional="false" label="ScoreGrid file" type="data" format="grd.tgz"/>
32 </inputs> 32 </inputs>
33 <outputs> 33 <outputs>
34 <data name="o" format="mol2/sdf/drf" format_source="i"/> 34 <data name="o" format="mol2/sdf/drf" format_source="i"/>
35 </outputs> 35 </outputs>
36 <help>IMGDock docks compounds into the binding pocket of a receptor using an iterative multi-greedy approach. 36 <help>IMGDock docks compounds into the binding pocket of a receptor using an iterative multi-greedy approach.