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

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author marcel
date Tue, 12 Jul 2011 10:23:33 -0400
parents 867bf9f815a0
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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="spatialconstraintdefiner" name="SpatialConstraintDefiner" version="0.94"> 3 <tool id="spatialconstraintdefiner" name="SpatialConstraintDefiner" version="0.95">
4 <description>define spatial constraint</description> 4 <description>define spatial constraint</description>
5 <command interpreter="bash"><![CDATA[../../SpatialConstraintDefiner 5 <command interpreter="bash"><![CDATA[../../SpatialConstraintDefiner
6 #if str( $ini ) != '' and str( $ini ) != 'None' : 6 #if str( $ini ) != '' and str( $ini ) != 'None' :
7 -ini "$ini" 7 -ini "$ini"
8 #end if 8 #end if
22 -p "$p" 22 -p "$p"
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="ini" label="input configuration file" optional="true" type="data" format="ini"/> 27 <param name="ini" optional="true" label="input configuration file" type="data" format="ini"/>
28 <param name="i" label="input molecule file" optional="false" type="data" format="mol2/sdf/drf"/> 28 <param name="i" optional="false" label="input molecule file" type="data" format="mol2/sdf/drf"/>
29 <param name="type" label="'fraction' or 'number' of compound atoms" optional="false" type="select"> 29 <param name="type" optional="false" label="'fraction' or 'number' of compound atoms" type="select">
30 <option value="fraction">fraction</option> 30 <option value="fraction">fraction</option>
31 <option value="number">number</option> 31 <option value="number">number</option>
32 </param> 32 </param>
33 <param name="n" label="desired number/fraction of atoms in spatial area" optional="false" type="text" area="true" size="1x5" value=""/> 33 <param name="n" optional="false" label="desired number/fraction of atoms in spatial area" type="text" area="true" size="1x5" value=""/>
34 <param name="p" label="penalty value" optional="false" type="text" area="true" size="1x5" value="1e11"/> 34 <param name="p" optional="false" label="penalty value" type="text" area="true" size="1x5" value="1e11"/>
35 </inputs> 35 </inputs>
36 <outputs> 36 <outputs>
37 <data name="o" format="ini"/> 37 <data name="o" format="ini"/>
38 </outputs> 38 </outputs>
39 <help>This tool allows to define spatial constraints for docking or scoring. 39 <help>This tool allows to define spatial constraints for docking or scoring.