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5
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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="inputpartitioner" name="InputPartitioner" version="1.0.1">
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4 <description>split QSAR data set</description>
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5 <command interpreter="bash"><![CDATA[../../InputPartitioner
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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( $n ) != '' and str( $n ) != 'None' :
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13 -n "$n"
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14 #end if
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15 | tail -n 5
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16 ]]></command>
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17 <inputs>
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18 <param name="i" optional="false" label="input data-file" type="data" format="dat"/>
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19 <param name="n" optional="false" label="number of partitions" type="text" area="true" size="1x5" value=""/>
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20 </inputs>
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21 <outputs>
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22 <data name="o" format="dat"/>
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23 </outputs>
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24 <help>InputPartitioner partitions a given QSAR data set into n partitions with evenly distributed response values.
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25 Thus, this tool can be useful as part of a nested validation pipeline.
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26 Input is a data file as generated by InputReader.
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27 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.</help>
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28 </tool> |
