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comparison CADDSuite-1.6/galaxyconfigs/tools/ModelCreator.xml @ 10:eda78e0f5df6 draft default tip

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author marcel
date Sun, 30 Nov 2014 03:46:08 -0500
parents 488032d372e1
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9:488032d372e1 10:eda78e0f5df6
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>