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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="InputPartitioner" name="InputPartitioner" version="1.1.0">
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5 <description>split QSAR data set </description>
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6 <macros>
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7 <token name="@EXECUTABLE@">InputPartitioner</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>InputPartitioner
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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_n:
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21 -n $param_n
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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_n" type="integer" value="0" label="number of partitions" help="(-n) "/>
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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="dat"/>
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31 </outputs>
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32 <help>InputPartitioner partitions a given QSAR data set into n partitions with evenly distributed response values.
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33 Thus, this tool can be useful as part of a nested validation pipeline.
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34 Input is a data file as generated by InputReader.
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35 Output will be written to n files postfixed '_TRAIN<i>.dat' and '_TEST<i>.dat', where <i> is the ID of the resp. partition. For each of these partitions, the training set contains only those compounds that were not selected for the resp. test set.
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36
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37 </help>
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38 </tool>
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