view CADDSuite/galaxyconfigs/tools/PartialChargesCopy.xml @ 3:bb26168c5715

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<!--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="0.95">
    <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>