view CADDSuite-1.5/galaxyconfigs/tools/Predictor.xml @ 7:bfab27640f5e draft

CADDSuite version 1.5

<!--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.-->
<tool id="predictor" name="Predictor" version="1.5">
    <description>predict activities with QSAR model</description>
    <command interpreter="bash"><![CDATA[../../Predictor 
#if str( $i ) != ''  and str( $i ) != 'None' :
   -i "$i"
#end if
#if str( $dat ) != ''  and str( $dat ) != 'None' :
   -dat "$dat"
#end if
#if str( $o ) != ''  and str( $o ) != 'None' :
   -o "$o"
#end if
 | tail -n 5
]]></command>
    <inputs>
        <param name="i" optional="false" label="input mod-file" type="data" format="mod"/>
        <param name="dat" optional="false" label="data-file containing prediction data set" type="data" format="dat"/>
    </inputs>
    <outputs>
        <data name="o" format="txt"/>
    </outputs>
    <help>This tool predictes the response values of compounds in the given data-file using the specified QSAR model.

Input of this tool is a model-file as generated by ModelCreator or FeatureSelector and a data-file generated by InputReader.

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.
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>
</tool>