Mercurial > repos > luis > ball
diff galaxy_stubs/PartialChargesCopy.xml @ 2:605370bc1def draft default tip
Uploaded
author | luis |
---|---|
date | Tue, 12 Jul 2016 12:33:33 -0400 |
parents | |
children |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/galaxy_stubs/PartialChargesCopy.xml Tue Jul 12 12:33:33 2016 -0400 @@ -0,0 +1,36 @@ +<?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="<class 'CTDopts.CTDopts._Null'>" label="input molecule file" help="(-i) "/> + <param name="param_chr" type="data" format="mol2,drf" optional="False" value="<class 'CTDopts.CTDopts._Null'>" 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>