diff CADDSuite-1.0/galaxyconfigs/tools/PartialChargesCopy.xml @ 14:55c32b55c2c2

Uploaded Version 1.1

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite-1.0/galaxyconfigs/tools/PartialChargesCopy.xml	Thu Jan 12 11:00:43 2012 -0500
@@ -0,0 +1,26 @@
+
+<!--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="partialchargescopy" name="PartialChargesCopy" version="1.1">
+    <description>transfer part. charges between files</description>
+    <command interpreter="bash"><![CDATA[../../PartialChargesCopy 
+#if str( $i ) != ''  and str( $i ) != 'None' :
+   -i "$i"
+#end if
+#if str( $chr ) != ''  and str( $chr ) != 'None' :
+   -chr "$chr"
+#end if
+#if str( $o ) != ''  and str( $o ) != 'None' :
+   -o "$o"
+#end if
+ | tail -n 5
+]]></command>
+    <inputs>
+        <param name="i" optional="false" label="input molecule file" type="data" format="mol2/sdf/drf"/>
+        <param name="chr" optional="false" label="file containing the same molecules as the input file, but with (different) partial charges" type="data" format="mol2"/>
+    </inputs>
+    <outputs>
+        <data name="o" format="mol2" format_source="i"/>
+    </outputs>
+    <help>This tool copies partial charges from a given file to the conformations read from a different file.
+This can be useful when computing partial charges with external tools, most of which write output as mol2-files *without* support for storing molecular properties. By use of this tool we can thus assign the computed partial charges to the original molecules, thus retaining all properties.</help>
+</tool>
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