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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.-->
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3 <tool id="featureselector" name="FeatureSelector" version="1.1">
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4 <description>run feature-selection on a QSAR model</description>
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5 <command interpreter="bash"><![CDATA[../../FeatureSelector
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6 #if str( $i ) != '' and str( $i ) != 'None' :
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7 -i "$i"
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8 #end if
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9 #if str( $dat ) != '' and str( $dat ) != 'None' :
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10 -dat "$dat"
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11 #end if
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12 #if str( $o ) != '' and str( $o ) != 'None' :
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13 -o "$o"
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14 #end if
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15 #if str( $type ) != '' and str( $type ) != 'None' :
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16 -type "$type"
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17 #end if
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18 | tail -n 5
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19 ]]></command>
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20 <inputs>
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21 <param name="i" label="input mod-file" optional="false" type="data" format="mod"/>
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22 <param name="dat" label="data-file" optional="false" type="data" format="dat"/>
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23 <param name="type" label="feature-selection type" optional="false" type="select">
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24 <option value="remove_correlated">remove_correlated</option>
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25 <option value="forward_selection">forward_selection</option>
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26 <option value="backward_selection">backward_selection</option>
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27 <option value="stepwise_selection">stepwise_selection</option>
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28 <option value="twinscan">twinscan</option>
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29 <option value="removeLowResponseCorrelation">removeLowResponseCorrelation</option>
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30 </param>
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31 </inputs>
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32 <outputs>
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33 <data name="o" format="mod"/>
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34 </outputs>
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35 <help>FeatureSelector runs a feature-selection for a given QSAR model.
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36
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37 The type of feature-selection to be done is specified by '-type'. Input of this tool is a data file as generated by InputReader containing the training data for feature-selection and a QSAR model file as generated by ModelCreator (or this tool itself). Note that you can apply several feature-selection methods in succession by using the output of one call of this tool as input for the next call.
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38 Model- and kernel-parameters (if any) will be automatically optimized by cross-validation after applying the desired feature-selection.
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39
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40 Output of this tool is a model-file that can be used by other QuEasy tools (e.g. Validator).</help>
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41 </tool> |
