view CADDSuite-1.6/galaxyconfigs/tools/AutoModel.xml @ 8:dbb480e39d95 draft

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<!--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.-->
<tool id="automodel" name="AutoModel" version="1.6">
    <description>automatically find best QSAR model</description>
    <command interpreter="bash"><![CDATA[../../AutoModel 
#if str( $i ) != ''  and str( $i ) != 'None' :
   -i "$i"
#end if
#if str( $o ) != ''  and str( $o ) != 'None' :
   -o "$o"
#end if
#if str( $min_quality ) != ''  and str( $min_quality ) != 'None' :
   -min_quality "$min_quality"
#end if
 | tail -n 5
]]></command>
    <inputs>
        <param name="i" optional="false" label="input data-file" type="data" format="dat"/>
        <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"/>
    </inputs>
    <outputs>
        <data name="o" format="mod"/>
    </outputs>
    <help>This tool tries to automatically find the best QSAR model for a given data set. 

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>
</tool>