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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="Predictor" name="Predictor" version="1.1.0">
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5 <description>predict activities with QSAR model</description>
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6 <macros>
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7 <token name="@EXECUTABLE@">Predictor</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>Predictor
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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_dat:
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18 -dat $param_dat
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19 #end if
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20 #if $param_o:
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21 -o $param_o
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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="mod" optional="False" value="<class 'CTDopts.CTDopts._Null'>" label="input mod-file" help="(-i) "/>
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26 <param name="param_dat" type="data" format="dat" optional="False" value="<class 'CTDopts.CTDopts._Null'>" label="data-file containing prediction data set" help="(-dat) "/>
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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="txt"/>
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31 </outputs>
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32 <help>This tool predictes the response values of compounds in the given data-file using the specified QSAR model.
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33
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34 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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35
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36 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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37 If you would prefer to use molecule files (sdf,mol2,drf) for input and output, please use the tool MolPredictor instead of this one.
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38
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39 </help>
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40 </tool>
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