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1 <?xml version='1.0' encoding='UTF-8'?>
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2 <!--This is a configuration file for the integration of a tools into Galaxy (https://galaxyproject.org/). This file was automatically generated using CTD2Galaxy.-->
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3 <!--Proposed Tool Section: [QuEasy (QSAR)]-->
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4 <tool id="FeatureSelector" name="FeatureSelector" version="1.1.0">
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5 <description>run feature-selection on a QSAR model</description>
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6 <macros>
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7 <token name="@EXECUTABLE@">FeatureSelector</token>
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8 <import>macros.xml</import>
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9 </macros>
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10 <expand macro="stdio"/>
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11 <expand macro="requirements"/>
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12 <command>FeatureSelector
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13
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14 #if $param_i:
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15 -i $param_i
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16 #end if
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17 #if $param_dat:
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18 -dat $param_dat
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19 #end if
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20 #if $param_o:
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21 -o $param_o
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22 #end if
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23 #if $param_type:
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24 -type
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25 #if " " in str($param_type):
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26 "$param_type"
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27 #else
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28 $param_type
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29 #end if
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30 #end if
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31 </command>
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32 <inputs>
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33 <param name="param_i" type="data" format="mod" optional="False" value="<class 'CTDopts.CTDopts._Null'>" label="input mod-file" help="(-i) "/>
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34 <param name="param_dat" type="data" format="dat" optional="False" value="<class 'CTDopts.CTDopts._Null'>" label="data-file" help="(-dat) "/>
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35 <param name="param_type" type="select" optional="False" value="<class 'CTDopts.CTDopts._Null'>" label="feature-selection type" help="(-type) ">
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36 <option value="remove_correlated">remove_correlated</option>
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37 <option value=" forward_selection"> forward_selection</option>
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38 <option value=" backward_selection"> backward_selection</option>
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39 <option value=" stepwise_selection"> stepwise_selection</option>
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40 <option value=" twinscan"> twinscan</option>
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41 <option value=" removeLowResponseCorrelation"> removeLowResponseCorrelation</option>
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42 </param>
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43 </inputs>
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44 <expand macro="advanced_options"/>
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45 <outputs>
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46 <data name="param_o" format="mod"/>
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47 </outputs>
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48 <help>FeatureSelector runs a feature-selection for a given QSAR model.
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49
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50 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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51 Model- and kernel-parameters (if any) will be automatically optimized by cross-validation after applying the desired feature-selection.
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52
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53 Output of this tool is a model-file that can be used by other QuEasy tools (e.g. Validator).
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54
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55 </help>
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56 </tool>
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