Mercurial > repos > marcel > caddsuite_mac10_6
diff CADDSuite-1.5/galaxyconfigs/tools/PartialChargesCopy.xml @ 7:bfab27640f5e draft
CADDSuite version 1.5
author | Marcel Schumann <schumann.marcel@gmail.com> |
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date | Tue, 24 Jul 2012 11:13:59 -0400 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.5/galaxyconfigs/tools/PartialChargesCopy.xml Tue Jul 24 11:13:59 2012 -0400 @@ -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="1.5"> + <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> \ No newline at end of file