|
3
|
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="featureselector" name="FeatureSelector" version="0.95">
|
|
|
4 <description>run feature-selection on a QSAR model</description>
|
|
|
5 <command interpreter="bash"><![CDATA[../../FeatureSelector
|
|
|
6 #if str( $i ) != '' and str( $i ) != 'None' :
|
|
|
7 -i "$i"
|
|
|
8 #end if
|
|
|
9 #if str( $dat ) != '' and str( $dat ) != 'None' :
|
|
|
10 -dat "$dat"
|
|
|
11 #end if
|
|
|
12 #if str( $o ) != '' and str( $o ) != 'None' :
|
|
|
13 -o "$o"
|
|
|
14 #end if
|
|
|
15 #if str( $type ) != '' and str( $type ) != 'None' :
|
|
|
16 -type "$type"
|
|
|
17 #end if
|
|
|
18 | tail -n 5
|
|
|
19 ]]></command>
|
|
|
20 <inputs>
|
|
|
21 <param name="i" optional="false" label="input mod-file" type="data" format="mod"/>
|
|
|
22 <param name="dat" optional="false" label="data-file" type="data" format="dat"/>
|
|
|
23 <param name="type" optional="false" label="feature-selection type" type="select">
|
|
|
24 <option value="remove_correlated">remove_correlated</option>
|
|
|
25 <option value="forward_selection">forward_selection</option>
|
|
|
26 <option value="backward_selection">backward_selection</option>
|
|
|
27 <option value="stepwise_selection">stepwise_selection</option>
|
|
|
28 <option value="twinscan">twinscan</option>
|
|
|
29 <option value="removeLowResponseCorrelation">removeLowResponseCorrelation</option>
|
|
|
30 </param>
|
|
|
31 </inputs>
|
|
|
32 <outputs>
|
|
|
33 <data name="o" format="mod"/>
|
|
|
34 </outputs>
|
|
|
35 <help>FeatureSelector runs a feature-selection for a given QSAR model.
|
|
|
36
|
|
|
37 The type of feature-selection to be done is specified by '-type'. Input of this tool is a data file as generated by InputReader containing the training data for feature-selection and a QSAR model file as generated by ModelCreator (or this tool itself). Note that you can apply several feature-selection methods in succession by using the output of one call of this tool as input for the next call.
|
|
|
38 Model- and kernel-parameters (if any) will be automatically optimized by cross-validation after applying the desired feature-selection.
|
|
|
39
|
|
|
40 Output of this tool is a model-file that can be used by other QuEasy tools (e.g. Validator).</help>
|
|
|
41 </tool> |
