diff CADDSuite/galaxyconfigs/tools/Predictor.xml @ 0:8ce0411aaeb3

Uploaded CADDSuite version 0.94

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/galaxyconfigs/tools/Predictor.xml	Sun Jun 26 14:01:09 2011 -0400
@@ -0,0 +1,30 @@
+
+<!--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="predictor" name="Predictor" version="1.1">
+    <description>predict activities with QSAR model</description>
+    <command interpreter="bash"><![CDATA[../../Predictor 
+#if str( $i ) != ''  and str( $i ) != 'None' :
+   -i "$i"
+#end if
+#if str( $dat ) != ''  and str( $dat ) != 'None' :
+   -dat "$dat"
+#end if
+#if str( $o ) != ''  and str( $o ) != 'None' :
+   -o "$o"
+#end if
+ | tail -n 5
+]]></command>
+    <inputs>
+        <param name="i" label="input mod-file" optional="false" type="data" format="mod"/>
+        <param name="dat" label="data-file containing prediction data set" optional="false" type="data" format="dat"/>
+    </inputs>
+    <outputs>
+        <data name="o" format="txt"/>
+    </outputs>
+    <help>This tool predictes the response values of compounds in the given data-file using the specified QSAR model.
+
+Input of this tool is a model-file as generated by ModelCreator or FeatureSelector and a data-file generated by InputReader.
+
+Output of this tool (as specified by '-o') is a text file containing the predicted and, if any, the expected response values in one column each.
+If you would prefer to use molecule files (sdf,mol2,drf) for input and output, please use the tool MolPredictor instead of this one.</help>
+</tool>
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