Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite-1.0.1/galaxyconfigs/tools/Predictor.xml @ 9:2cff9609f2c7
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author | marcel |
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date | Tue, 15 Nov 2011 10:40:26 -0500 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.0.1/galaxyconfigs/tools/Predictor.xml Tue Nov 15 10:40:26 2011 -0500 @@ -0,0 +1,30 @@ + +<!--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="1.0.1"> + <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> \ No newline at end of file