Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite-1.0.1/galaxyconfigs/tools/ModelCreator.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/ModelCreator.xml Tue Nov 15 10:40:26 2011 -0500 @@ -0,0 +1,52 @@ + +<!--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="modelcreator" name="ModelCreator" version="1.1"> + <description>create a QSAR model</description> + <command interpreter="bash"><![CDATA[../../ModelCreator +#if str( $i ) != '' and str( $i ) != 'None' : + -i "$i" +#end if +#if str( $o ) != '' and str( $o ) != 'None' : + -o "$o" +#end if +#if str( $type ) != '' and str( $type ) != 'None' : + -type "$type" +#end if +#if str( $kernel ) != '' and str( $kernel ) != 'None' : + -kernel "$kernel" +#end if + | tail -n 5 +]]></command> + <inputs> + <param name="i" optional="false" label="input dat-file" type="data" format="dat"/> + <param name="type" optional="false" label="model type" type="select"> + <option value="MLR">MLR</option> + <option value="RR">RR</option> + <option value="PCR">PCR</option> + <option value="PLS">PLS</option> + <option value="OPLS">OPLS</option> + <option value="ALL">ALL</option> + <option value="KNN">KNN</option> + <option value="KPLS">KPLS</option> + <option value="KPCR">KPCR</option> + <option value="GP">GP</option> + <option value="LDA">LDA</option> + <option value="snB">snB</option> + <option value="nB">nB</option> + </param> + <param name="kernel" optional="true" label="kernel type (in case of kernel-model)" type="select"> + <option value="none">none</option> + <option value="polynomial">polynomial</option> + <option value="rbf">rbf</option> + <option value="sigmoidal">sigmoidal</option> + </param> + </inputs> + <outputs> + <data name="o" format="mod"/> + </outputs> + <help>ModelCreator creates a QSAR model using an input data set as generated by InputReader. + +The type of QSAR model to be used can be specified by '-type', the type of kernel-function (if any) can be chosen by '-kernel'. Optimization of model- and kernel-parmeters will be done automatically using cross-validation. + +Output of this tool is a model-file that can be used by other QuEasy tools (e.g. FeatureSelector).</help> +</tool> \ No newline at end of file