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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="automodel" name="AutoModel" version="0.95">
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4 <description>automatically find best QSAR model</description>
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5 <command interpreter="bash"><![CDATA[../../AutoModel
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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( $min_quality ) != '' and str( $min_quality ) != 'None' :
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13 -min_quality "$min_quality"
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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="min_quality" optional="true" label="Optional: minimal desired quality (default: 0.3)" type="text" min="0.000000" max="1.000000" area="true" size="1x5" value="0.3"/>
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20 </inputs>
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21 <outputs>
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22 <data name="o" format="mod"/>
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23 </outputs>
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24 <help>This tool tries to automatically find the best QSAR model for a given data set.
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25
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26 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.</help>
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27 </tool> |
