diff CADDSuite-1.5/galaxyconfigs/tools/AutoModel.xml @ 7:bfab27640f5e draft

CADDSuite version 1.5

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite-1.5/galaxyconfigs/tools/AutoModel.xml	Tue Jul 24 11:13:59 2012 -0400
@@ -0,0 +1,27 @@
+
+<!--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.-->
+<tool id="automodel" name="AutoModel" version="1.5">
+    <description>automatically find best QSAR model</description>
+    <command interpreter="bash"><![CDATA[../../AutoModel 
+#if str( $i ) != ''  and str( $i ) != 'None' :
+   -i "$i"
+#end if
+#if str( $o ) != ''  and str( $o ) != 'None' :
+   -o "$o"
+#end if
+#if str( $min_quality ) != ''  and str( $min_quality ) != 'None' :
+   -min_quality "$min_quality"
+#end if
+ | tail -n 5
+]]></command>
+    <inputs>
+        <param name="i" optional="false" label="input data-file" type="data" format="dat"/>
+        <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"/>
+    </inputs>
+    <outputs>
+        <data name="o" format="mod"/>
+    </outputs>
+    <help>This tool tries to automatically find the best QSAR model for a given data set. 
+
+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>
+</tool>
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