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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="predictor" name="Predictor" version="0.95">
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4 <description>predict activities with QSAR model</description>
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5 <command interpreter="bash"><![CDATA[../../Predictor
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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( $dat ) != '' and str( $dat ) != 'None' :
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10 -dat "$dat"
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11 #end if
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12 #if str( $o ) != '' and str( $o ) != 'None' :
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13 -o "$o"
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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 mod-file" type="data" format="mod"/>
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19 <param name="dat" optional="false" label="data-file containing prediction data set" type="data" format="dat"/>
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20 </inputs>
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21 <outputs>
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22 <data name="o" format="txt"/>
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23 </outputs>
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24 <help>This tool predictes the response values of compounds in the given data-file using the specified QSAR model.
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25
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26 Input of this tool is a model-file as generated by ModelCreator or FeatureSelector and a data-file generated by InputReader.
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27
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28 Output of this tool (as specified by '-o') is a text file containing the predicted and, if any, the expected response values in one column each.
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29 If you would prefer to use molecule files (sdf,mol2,drf) for input and output, please use the tool MolPredictor instead of this one.</help>
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30 </tool> |
