|
8
|
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> |
