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

Uploaded Version 1.1
author marcel
date Thu, 12 Jan 2012 11:00:43 -0500
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13:cce3667779c2 14:55c32b55c2c2
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2 <!--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.-->
3 <tool id="partialchargescopy" name="PartialChargesCopy" version="1.1">
4 <description>transfer part. charges between files</description>
5 <command interpreter="bash"><![CDATA[../../PartialChargesCopy
6 #if str( $i ) != '' and str( $i ) != 'None' :
7 -i "$i"
8 #end if
9 #if str( $chr ) != '' and str( $chr ) != 'None' :
10 -chr "$chr"
11 #end if
12 #if str( $o ) != '' and str( $o ) != 'None' :
13 -o "$o"
14 #end if
15 | tail -n 5
16 ]]></command>
17 <inputs>
18 <param name="i" optional="false" label="input molecule file" type="data" format="mol2/sdf/drf"/>
19 <param name="chr" optional="false" label="file containing the same molecules as the input file, but with (different) partial charges" type="data" format="mol2"/>
20 </inputs>
21 <outputs>
22 <data name="o" format="mol2" format_source="i"/>
23 </outputs>
24 <help>This tool copies partial charges from a given file to the conformations read from a different file.
25 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>
26 </tool>