Mercurial > repos > marcel > caddsuite_linux_x86_64
comparison CADDSuite/galaxyconfigs/tools/PartialChargesCopy.xml @ 7:5b29b679ee6d
Uploaded Version 0.95
| author | marcel |
|---|---|
| date | Tue, 12 Jul 2011 10:29:49 -0400 |
| parents | |
| children | 9ab6da6cd36c |
comparison
equal
deleted
inserted
replaced
| 6:061cbb4a9b05 | 7:5b29b679ee6d |
|---|---|
| 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="0.95"> | |
| 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> |