diff CADDSuite/galaxyconfigs/tools/ModelCreator.xml @ 3:bb26168c5715

Uploaded

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/galaxyconfigs/tools/ModelCreator.xml	Tue Jul 12 10:53:07 2011 -0400
@@ -0,0 +1,52 @@
+
+<!--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="modelcreator" name="ModelCreator" version="1.1">
+    <description>create a QSAR model</description>
+    <command interpreter="bash"><![CDATA[../../ModelCreator 
+#if str( $i ) != ''  and str( $i ) != 'None' :
+   -i "$i"
+#end if
+#if str( $o ) != ''  and str( $o ) != 'None' :
+   -o "$o"
+#end if
+#if str( $type ) != ''  and str( $type ) != 'None' :
+   -type "$type"
+#end if
+#if str( $kernel ) != ''  and str( $kernel ) != 'None' :
+   -kernel "$kernel"
+#end if
+ | tail -n 5
+]]></command>
+    <inputs>
+        <param name="i" optional="false" label="input dat-file" type="data" format="dat"/>
+        <param name="type" optional="false" label="model type" type="select">
+            <option value="MLR">MLR</option>
+            <option value="RR">RR</option>
+            <option value="PCR">PCR</option>
+            <option value="PLS">PLS</option>
+            <option value="OPLS">OPLS</option>
+            <option value="ALL">ALL</option>
+            <option value="KNN">KNN</option>
+            <option value="KPLS">KPLS</option>
+            <option value="KPCR">KPCR</option>
+            <option value="GP">GP</option>
+            <option value="LDA">LDA</option>
+            <option value="snB">snB</option>
+            <option value="nB">nB</option>
+        </param>
+        <param name="kernel" optional="true" label="kernel type (in case of kernel-model)" type="select">
+            <option value="none">none</option>
+            <option value="polynomial">polynomial</option>
+            <option value="rbf">rbf</option>
+            <option value="sigmoidal">sigmoidal</option>
+        </param>
+    </inputs>
+    <outputs>
+        <data name="o" format="mod"/>
+    </outputs>
+    <help>ModelCreator creates a QSAR model using an input data set as generated by InputReader.
+
+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.
+
+Output of this tool is a model-file that can be used by other QuEasy tools (e.g. FeatureSelector).</help>
+</tool>
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