Mercurial > repos > marcel > caddsuite_linux_x86_64
comparison CADDSuite/galaxyconfigs/tools/PartialChargesCopy.xml @ 3:ff6df146c0d5
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| author | marcel |
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| date | Sun, 26 Jun 2011 13:53:57 -0400 |
| parents | |
| children | b7a89b15646f |
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| 2:bbc4a2c1d276 | 3:ff6df146c0d5 |
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| 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="0.94"> | |
| 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" label="input molecule file" optional="false" type="data" format="mol2/sdf/drf"/> | |
| 19 <param name="chr" label="file containing the same molecules as the input file, but with (different) partial charges" optional="false" 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> |