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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="ModelCreator" name="ModelCreator" version="1.1">
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5 <description>create a QSAR model </description>
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6 <macros>
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7 <token name="@EXECUTABLE@">ModelCreator</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>ModelCreator
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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_o:
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18 -o $param_o
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19 #end if
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20 #if $param_type:
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21 -type
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22 #if " " in str($param_type):
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23 "$param_type"
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24 #else
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25 $param_type
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26 #end if
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27 #end if
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28 #if $param_kernel:
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29 -kernel
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30 #if " " in str($param_kernel):
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31 "$param_kernel"
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32 #else
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33 $param_kernel
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34 #end if
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35 #end if
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36 </command>
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37 <inputs>
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38 <param name="param_i" type="data" format="dat" optional="False" value="<class 'CTDopts.CTDopts._Null'>" label="input dat-file" help="(-i) "/>
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39 <param name="param_type" type="select" optional="False" value="<class 'CTDopts.CTDopts._Null'>" label="model type" help="(-type) ">
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40 <option value="MLR">MLR</option>
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41 <option value=" RR"> RR</option>
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42 <option value=" PCR"> PCR</option>
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43 <option value=" PLS"> PLS</option>
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44 <option value=" OPLS"> OPLS</option>
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45 <option value=" ALL"> ALL</option>
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46 <option value=" KNN"> KNN</option>
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47 <option value=" KPLS"> KPLS</option>
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48 <option value=" KPCR"> KPCR</option>
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49 <option value=" GP"> GP</option>
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50 <option value=" SVR"> SVR</option>
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51 <option value=" LDA"> LDA</option>
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52 <option value=" snB"> snB</option>
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53 <option value=" nB"> nB</option>
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54 </param>
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55 <param name="param_kernel" type="select" optional="True" value="<class 'CTDopts.CTDopts._Null'>" label="kernel type (in case of kernel-model)" help="(-kernel) ">
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56 <option value="none">none</option>
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57 <option value=" polynomial"> polynomial</option>
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58 <option value=" rbf"> rbf</option>
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59 <option value=" sigmoidal"> sigmoidal</option>
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60 </param>
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61 </inputs>
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62 <expand macro="advanced_options"/>
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63 <outputs>
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64 <data name="param_o" format="mod"/>
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65 </outputs>
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66 <help>ModelCreator creates a QSAR model using an input data set as generated by InputReader.
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67
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68 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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69
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70 Output of this tool is a model-file that can be used by other QuEasy tools (e.g. FeatureSelector).
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71
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72 </help>
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73 </tool>
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