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1
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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="modelcreator" name="ModelCreator" version="1.1">
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4 <description>create a QSAR model</description>
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5 <command interpreter="bash"><![CDATA[../../ModelCreator
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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( $o ) != '' and str( $o ) != 'None' :
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10 -o "$o"
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11 #end if
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12 #if str( $type ) != '' and str( $type ) != 'None' :
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13 -type "$type"
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14 #end if
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15 #if str( $kernel ) != '' and str( $kernel ) != 'None' :
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16 -kernel "$kernel"
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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 dat-file" type="data" format="dat"/>
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22 <param name="type" optional="false" label="model type" type="select">
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23 <option value="MLR">MLR</option>
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24 <option value="RR">RR</option>
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25 <option value="PCR">PCR</option>
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26 <option value="PLS">PLS</option>
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27 <option value="OPLS">OPLS</option>
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28 <option value="ALL">ALL</option>
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29 <option value="KNN">KNN</option>
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30 <option value="KPLS">KPLS</option>
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31 <option value="KPCR">KPCR</option>
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32 <option value="GP">GP</option>
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33 <option value="LDA">LDA</option>
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34 <option value="snB">snB</option>
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35 <option value="nB">nB</option>
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36 </param>
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37 <param name="kernel" optional="true" label="kernel type (in case of kernel-model)" type="select">
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38 <option value="none">none</option>
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39 <option value="polynomial">polynomial</option>
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40 <option value="rbf">rbf</option>
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41 <option value="sigmoidal">sigmoidal</option>
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42 </param>
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43 </inputs>
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44 <outputs>
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45 <data name="o" format="mod"/>
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46 </outputs>
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47 <help>ModelCreator creates a QSAR model using an input data set as generated by InputReader.
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48
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49 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.
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50
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51 Output of this tool is a model-file that can be used by other QuEasy tools (e.g. FeatureSelector).</help>
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52 </tool> |
