Mercurial > repos > marcel > caddsuite_linux_x86_64
comparison CADDSuite/galaxyconfigs/tools/WaterFinder.xml @ 5:b7a89b15646f
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| author | marcel |
|---|---|
| date | Tue, 12 Jul 2011 10:23:33 -0400 |
| parents | ff6df146c0d5 |
| children |
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| 4:02c8570cde57 | 5:b7a89b15646f |
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| 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="waterfinder" name="WaterFinder" version="0.94"> | 3 <tool id="waterfinder" name="WaterFinder" version="0.95"> |
| 4 <description>find strongly bound waters</description> | 4 <description>find strongly bound waters</description> |
| 5 <command interpreter="bash"><![CDATA[../../WaterFinder | 5 <command interpreter="bash"><![CDATA[../../WaterFinder |
| 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 -ai | 22 -ai |
| 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="wat" label="input pdb-file containing water molecules (if not part of rec.-file)" optional="true" type="data" format="pdb"/> | 30 <param name="wat" optional="true" label="input pdb-file containing water molecules (if not part of rec.-file)" type="data" format="pdb"/> |
| 31 <param name="ai" label="use ab-initio water search (ignore water in pdb-file), experimental!" optional="true" type="boolean" truevalue="true" falsevalue=""/> | 31 <param name="ai" optional="true" label="use ab-initio water search (ignore water in pdb-file), experimental!" type="boolean" truevalue="true" falsevalue=""/> |
| 32 </inputs> | 32 </inputs> |
| 33 <outputs> | 33 <outputs> |
| 34 <data name="o" format="pdb"/> | 34 <data name="o" format="pdb"/> |
| 35 </outputs> | 35 </outputs> |
| 36 <help>This tool searches for crystal waters that | 36 <help>This tool searches for crystal waters that |