view galaxy_stubs/PartialChargesCopy.xml @ 2:605370bc1def draft default tip

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<?xml version='1.0' encoding='UTF-8'?>
<!--This is a configuration file for the integration of a tools into Galaxy (https://galaxyproject.org/). This file was automatically generated using CTD2Galaxy.-->
<!--Proposed Tool Section: [Preparation]-->
<tool id="PartialChargesCopy" name="PartialChargesCopy" version="1.1.0">
  <description>transfer part. charges between files</description>
  <macros>
    <token name="@EXECUTABLE@">PartialChargesCopy</token>
    <import>macros.xml</import>
  </macros>
  <expand macro="stdio"/>
  <expand macro="requirements"/>
  <command>PartialChargesCopy

#if $param_i:
  -i $param_i
#end if
#if $param_chr:
  -chr $param_chr
#end if
#if $param_o:
  -o $param_o
#end if
</command>
  <inputs>
    <param name="param_i" type="data" format="xyz.gz,ac,drf.gz,mol2.gz,mol2,sdf.gz,pdb.gz,ent.gz,mol.gz,hin.gz,sdf,ent,brk.gz,mol,ac.gz,brk,xyz,pdb,hin,drf" optional="False" value="&lt;class 'CTDopts.CTDopts._Null'&gt;" label="input molecule file" help="(-i) "/>
    <param name="param_chr" type="data" format="mol2,drf" optional="False" value="&lt;class 'CTDopts.CTDopts._Null'&gt;" label="file containing the same molecules as the input file, but with (different) partial charges" help="(-chr) "/>
  </inputs>
  <expand macro="advanced_options"/>
  <outputs>
    <data name="param_o" metadata_source="param_chr" format="input"/>
  </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>