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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="AutoModel" name="AutoModel" version="1.1.0">
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5 <description>automatically find best QSAR model</description>
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6 <macros>
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7 <token name="@EXECUTABLE@">AutoModel</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>AutoModel
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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_min_quality:
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21 -min_quality $param_min_quality
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22 #end if
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23 </command>
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24 <inputs>
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25 <param name="param_i" type="data" format="dat" optional="False" value="<class 'CTDopts.CTDopts._Null'>" label="input data-file" help="(-i) "/>
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26 <param name="param_min_quality" type="float" min="0.0" max="1.0" optional="True" value="0.3" label="minimal desired quality (default: 0.3)" help="(-min_quality) "/>
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27 </inputs>
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28 <expand macro="advanced_options"/>
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29 <outputs>
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30 <data name="param_o" format="mod"/>
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31 </outputs>
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32 <help>This tool tries to automatically find the best QSAR model for a given data set.
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33
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34 It therefore applies nested validation, including feature selection, for each available model-type. The model with the best nested prediction quality is saved to the specified output file. However, if the best obtained nested prediction quality is smaller than the value specified by '-min_quality', an error will be shown and no model will be saved.
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35
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36 </help>
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37 </tool>
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