Mercurial > repos > marcel > caddsuite_linux_x86_64
comparison CADDSuite-1.6/galaxyconfigs/tools/ModelCreator.xml @ 17:25a03362403c draft
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| author | marcel |
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| date | Sat, 15 Dec 2012 13:10:41 -0500 |
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| 16:1a24aef40d01 | 17:25a03362403c |
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| 1 | |
| 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.--> | |
| 3 <tool id="modelcreator" name="ModelCreator" version="1.1"> | |
| 4 <description>create a QSAR model</description> | |
| 5 <command interpreter="bash"><![CDATA[../../ModelCreator | |
| 6 #if str( $i ) != '' and str( $i ) != 'None' : | |
| 7 -i "$i" | |
| 8 #end if | |
| 9 #if str( $o ) != '' and str( $o ) != 'None' : | |
| 10 -o "$o" | |
| 11 #end if | |
| 12 #if str( $type ) != '' and str( $type ) != 'None' : | |
| 13 -type "$type" | |
| 14 #end if | |
| 15 #if str( $kernel ) != '' and str( $kernel ) != 'None' : | |
| 16 -kernel "$kernel" | |
| 17 #end if | |
| 18 | tail -n 5 | |
| 19 ]]></command> | |
| 20 <inputs> | |
| 21 <param name="i" optional="false" label="input dat-file" type="data" format="dat"/> | |
| 22 <param name="type" optional="false" label="model type" type="select"> | |
| 23 <option value="MLR">MLR</option> | |
| 24 <option value="RR">RR</option> | |
| 25 <option value="PCR">PCR</option> | |
| 26 <option value="PLS">PLS</option> | |
| 27 <option value="OPLS">OPLS</option> | |
| 28 <option value="ALL">ALL</option> | |
| 29 <option value="KNN">KNN</option> | |
| 30 <option value="KPLS">KPLS</option> | |
| 31 <option value="KPCR">KPCR</option> | |
| 32 <option value="GP">GP</option> | |
| 33 <option value="LDA">LDA</option> | |
| 34 <option value="snB">snB</option> | |
| 35 <option value="nB">nB</option> | |
| 36 </param> | |
| 37 <param name="kernel" optional="true" label="kernel type (in case of kernel-model)" type="select"> | |
| 38 <option value="none">none</option> | |
| 39 <option value="polynomial">polynomial</option> | |
| 40 <option value="rbf">rbf</option> | |
| 41 <option value="sigmoidal">sigmoidal</option> | |
| 42 </param> | |
| 43 </inputs> | |
| 44 <outputs> | |
| 45 <data name="o" format="mod"/> | |
| 46 </outputs> | |
| 47 <help>ModelCreator creates a QSAR model using an input data set as generated by InputReader. | |
| 48 | |
| 49 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. | |
| 50 | |
| 51 Output of this tool is a model-file that can be used by other QuEasy tools (e.g. FeatureSelector).</help> | |
| 52 </tool> |