<!--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="modelcreator" name="ModelCreator" version="1.1">
    <description>create a QSAR model</description>
    <command interpreter="bash"><![CDATA[../../ModelCreator 
#if str( $i ) != ''  and str( $i ) != 'None' :
   -i "$i"
#end if
#if str( $o ) != ''  and str( $o ) != 'None' :
   -o "$o"
#end if
#if str( $type ) != ''  and str( $type ) != 'None' :
   -type "$type"
#end if
#if str( $kernel ) != ''  and str( $kernel ) != 'None' :
   -kernel "$kernel"
#end if
 | tail -n 5
]]></command>
    <inputs>
        <param name="i" label="input dat-file" optional="false" type="data" format="dat"/>
        <param name="type" label="model type" optional="false" type="select">
            <option value="MLR">MLR</option>
            <option value="RR">RR</option>
            <option value="PCR">PCR</option>
            <option value="PLS">PLS</option>
            <option value="OPLS">OPLS</option>
            <option value="ALL">ALL</option>
            <option value="KNN">KNN</option>
            <option value="KPLS">KPLS</option>
            <option value="KPCR">KPCR</option>
            <option value="GP">GP</option>
            <option value="LDA">LDA</option>
            <option value="snB">snB</option>
            <option value="nB">nB</option>
        </param>
        <param name="kernel" label="kernel type (in case of kernel-model)" optional="true" type="select">
            <option value="none">none</option>
            <option value="polynomial">polynomial</option>
            <option value="rbf">rbf</option>
            <option value="sigmoidal">sigmoidal</option>
        </param>
    </inputs>
    <outputs>
        <data name="o" format="mod"/>
    </outputs>
    <help>ModelCreator creates a QSAR model using an input data set as generated by InputReader.

The type of QSAR model to be used can be specified by '-type', the type of kernel-function (if any) can be chosen by '-kernel'. Optimization of model- and kernel-parmeters will be done automatically using cross-validation.

Output of this tool is a model-file that can be used by other QuEasy tools (e.g. FeatureSelector).</help>
</tool>