Mercurial > repos > marcel > caddsuite_linux_x86_64

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

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author marcel
date Tue, 12 Jul 2011 10:23:33 -0400
parents ff6df146c0d5
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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="scoreanalyzer" name="ScoreAnalyzer" version="0.94"> 3 <tool id="scoreanalyzer" name="ScoreAnalyzer" version="0.95">
4 <description>generate ROC or enrichment plots</description> 4 <description>generate ROC or enrichment plots</description>
5 <command interpreter="bash"><![CDATA[../../ScoreAnalyzer 5 <command interpreter="bash"><![CDATA[../../ScoreAnalyzer
6 #if str( $mode ) != '' and str( $mode ) != 'None' : 6 #if str( $mode ) != '' and str( $mode ) != 'None' :
7 -mode "$mode" 7 -mode "$mode"
8 #end if 8 #end if
28 -b 28 -b
29 #end if 29 #end if
30 | tail -n 5 30 | tail -n 5
31 ]]></command> 31 ]]></command>
32 <inputs> 32 <inputs>
33 <param name="i" label="input file" optional="false" type="data" format="mol2/sdf/drf"/> 33 <param name="i" optional="false" label="input file" type="data" format="mol2/sdf/drf"/>
34 <param name="mode" label="'roc', 'top50', 'scatter' or 'enrichment'" optional="false" type="select"> 34 <param name="mode" optional="false" label="'roc', 'top50', 'scatter' or 'enrichment'" type="select">
35 <option value="roc">roc</option> 35 <option value="roc">roc</option>
36 <option value="top50">top50</option> 36 <option value="top50">top50</option>
37 <option value="scatter">scatter</option> 37 <option value="scatter">scatter</option>
38 <option value="enrichment">enrichment</option> 38 <option value="enrichment">enrichment</option>
39 </param> 39 </param>
40 <param name="title" label="plot title" optional="true" area="true" type="text" size="1x15"/> 40 <param name="title" optional="true" label="Optional: plot title" area="true" type="text" size="1x15"/>
41 <param name="s" label="score label" optional="false" area="true" type="text" size="1x15" value="score"/> 41 <param name="s" optional="false" label="score label" area="true" type="text" size="1x15" value="score"/>
42 <param name="e" label="binding-free-energy/class label name" optional="false" area="true" type="text" size="1x15" value="binding_free_energy"/> 42 <param name="e" optional="false" label="binding-free-energy/class label name" area="true" type="text" size="1x15" value="binding_free_energy"/>
43 <param name="t" label="only in case of non-binary act. data: binding-free-energy threshold; compound with values *below* this threshold will be defined as binder" optional="true" area="true" type="text" size="1x15"/> 43 <param name="t" optional="true" label="Optional: only in case of non-binary act. data: binding-free-energy threshold; compound with values *below* this threshold will be defined as binder" area="true" type="text" size="1x15"/>
44 <param name="b" label="binary experimental activity data" optional="true" type="boolean" truevalue="true" falsevalue=""/> 44 <param name="b" optional="true" label="binary experimental activity data" type="boolean" truevalue="true" falsevalue=""/>
45 </inputs> 45 </inputs>
46 <outputs> 46 <outputs>
47 <data name="o" format="png"/> 47 <data name="o" format="png"/>
48 </outputs> 48 </outputs>
49 <help>This tool can be used generate plots that allow to evaluate the quality of docking or (re-)scoring. 49 <help>This tool can be used generate plots that allow to evaluate the quality of docking or (re-)scoring.