|
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="automodel" name="AutoModel" version="0.95">
|
|
|
4 <description>automatically find best QSAR model</description>
|
|
|
5 <command interpreter="bash"><![CDATA[../../AutoModel
|
|
|
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( $min_quality ) != '' and str( $min_quality ) != 'None' :
|
|
|
13 -min_quality "$min_quality"
|
|
|
14 #end if
|
|
|
15 | tail -n 5
|
|
|
16 ]]></command>
|
|
|
17 <inputs>
|
|
|
18 <param name="i" optional="false" label="input data-file" type="data" format="dat"/>
|
|
|
19 <param name="min_quality" optional="true" label="Optional: minimal desired quality (default: 0.3)" type="text" min="0.000000" max="1.000000" area="true" size="1x5" value="0.3"/>
|
|
|
20 </inputs>
|
|
|
21 <outputs>
|
|
|
22 <data name="o" format="mod"/>
|
|
|
23 </outputs>
|
|
|
24 <help>This tool tries to automatically find the best QSAR model for a given data set.
|
|
|
25
|
|
|
26 It therefore applies nested validation, including feature selection, for each available model-type. The model with the best nested prediction quality is saved to the specified output file. However, if the best obtained nested prediction quality is smaller than the value specified by '-min_quality', an error will be shown and no model will be saved.</help>
|
|
|
27 </tool> |
