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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="validator" name="Validator" version="0.95">
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4 <description>evaluate quality of a QSAR model</description>
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5 <command interpreter="bash"><![CDATA[../../Validator
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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" optional="false" label="input mod-file" type="data" format="mod"/>
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22 <param name="dat" optional="false" label="data-file" type="data" format="dat"/>
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23 <param name="type" optional="false" label="feature-selection type" type="select">
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24 <option value="cross validation">cross validation</option>
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25 <option value="bootstrapping">bootstrapping</option>
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26 <option value="response permutation">response permutation</option>
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27 <option value="evaluate fit to test data">evaluate fit to test data</option>
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28 </param>
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29 </inputs>
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30 <outputs>
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31 <data name="o" format="txt"/>
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32 </outputs>
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33 <help>Validator evaluates the quality of a QSAR model.
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34
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35 The validation technique to be used for this can selected by '-type'. As input this tools need a model-file as generate by InputReader or FeatureSelector and a data-file generated by InputReader containing the prediction data set. Note that the latter must contain response values so that predictions done by the supplied model can be compared to those values by the validation method.</help>
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36 </tool> |
