--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite-1.5/galaxyconfigs/tools/ScoreAnalyzer.xml	Tue Jul 24 11:13:59 2012 -0400
@@ -0,0 +1,55 @@
+
+<!--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="scoreanalyzer" name="ScoreAnalyzer" version="1.5">
+    <description>generate ROC or enrichment plots</description>
+    <command interpreter="bash"><![CDATA[../../ScoreAnalyzer 
+#if str( $mode ) != ''  and str( $mode ) != 'None' :
+   -mode "$mode"
+#end if
+#if str( $title ) != ''  and str( $title ) != 'None' :
+   -title "$title"
+#end if
+#if str( $o ) != ''  and str( $o ) != 'None' :
+   -o "$o"
+#end if
+#if str( $i ) != ''  and str( $i ) != 'None' :
+   -i "$i"
+#end if
+#if str( $s ) != ''  and str( $s ) != 'None' :
+   -s "$s"
+#end if
+#if str( $e ) != ''  and str( $e ) != 'None' :
+   -e "$e"
+#end if
+#if str( $t ) != ''  and str( $t ) != 'None' :
+   -t "$t"
+#end if
+#if str( $b ) != ''  and str( $b ) != 'None' :
+   -b
+#end if
+ | tail -n 5
+]]></command>
+    <inputs>
+        <param name="i" optional="false" label="input file" type="data" format="mol2/sdf/drf"/>
+        <param name="mode" optional="false" label="'roc', 'top50', 'scatter' or 'enrichment'" type="select">
+            <option value="roc">roc</option>
+            <option value="top50">top50</option>
+            <option value="scatter">scatter</option>
+            <option value="enrichment">enrichment</option>
+        </param>
+        <param name="title" optional="true" label="Optional: plot title" area="true" type="text" size="1x15"/>
+        <param name="s" optional="false" label="score label" area="true" type="text" size="1x15" value="score"/>
+        <param name="e" optional="false" label="binding-free-energy/class label name" area="true" type="text" size="1x15" value="binding_free_energy"/>
+        <param name="t" optional="true" label="Optional: only in case of non-binary act. data: binding-free-energy threshold; compound with values *below* this threshold will be defined as binder" area="true" type="text" size="1x15"/>
+        <param name="b" optional="true" label="binary experimental activity data" type="boolean" truevalue="true" falsevalue=""/>
+    </inputs>
+    <outputs>
+        <data name="o" format="png"/>
+    </outputs>
+    <help>This tool can be used generate plots that allow to evaluate the quality of docking or (re-)scoring.
+
+The type of plot to be generated must be chosen by either '-roc', '-top50', '-scatter' or '-enrichment'. The name of the property-tag that contains the scores to be evaluated (e.g. obtained by docking) is to be specified by '-s'; the name of the property-tag containing experimental data (e.g. binding-free-energy measurements or binder/non-binder info) by use '-e'. If the experimental reference data is not binary, then a threshold below which compound will be considered binders must be given with '-t'.
+The output graphic will created by use of gnuplot, so make sure to have it installed and in your PATH environment variable.
+
+The output of this tool is a plot in form of an eps or png-file (as chosen).</help>
+</tool>
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