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comparison CADDSuite-1.0.1/galaxyconfigs/tools/PartialChargesCopy.xml @ 26:2f19ad95a19d

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Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
author greg
date Tue, 15 Nov 2011 11:55:29 -0500
parents 389056b8864a
children
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25:a4ddf6ef032d 26:2f19ad95a19d
1
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="1.0.1">
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>