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comparison CADDSuite-1.5/galaxyconfigs/tools/AutoModel.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="automodel" name="AutoModel" version="1.5">
4 <description>automatically find best QSAR model</description>
5 <command interpreter="bash"><![CDATA[../../AutoModel
6 #if str( $i ) != '' and str( $i ) != 'None' :
7 -i "$i"
8 #end if
9 #if str( $o ) != '' and str( $o ) != 'None' :
10 -o "$o"
11 #end if
12 #if str( $min_quality ) != '' and str( $min_quality ) != 'None' :
13 -min_quality "$min_quality"
14 #end if
15 | tail -n 5
16 ]]></command>
17 <inputs>
18 <param name="i" optional="false" label="input data-file" type="data" format="dat"/>
19 <param name="min_quality" optional="true" label="Optional: minimal desired quality (default: 0.3)" type="text" min="0.000000" max="1.000000" area="true" size="1x5" value="0.3"/>
20 </inputs>
21 <outputs>
22 <data name="o" format="mod"/>
23 </outputs>
24 <help>This tool tries to automatically find the best QSAR model for a given data set.
25
26 It therefore applies nested validation, including feature selection, for each available model-type. The model with the best nested prediction quality is saved to the specified output file. However, if the best obtained nested prediction quality is smaller than the value specified by '-min_quality', an error will be shown and no model will be saved.</help>
27 </tool>