Mercurial > repos > luis > ball
diff galaxy_stubs/AddMissingAtoms.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/AddMissingAtoms.xml Tue Jul 12 12:33:33 2016 -0400 @@ -0,0 +1,39 @@ +<?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="AddMissingAtoms" name="AddMissingAtoms" version="1.1.0"> + <description>add missing atoms to protein structures</description> + <macros> + <token name="@EXECUTABLE@">AddMissingAtoms</token> + <import>macros.xml</import> + </macros> + <expand macro="stdio"/> + <expand macro="requirements"/> + <command>AddMissingAtoms + +#if $param_i: + -i $param_i +#end if +#if $param_o: + -o $param_o +#end if +#if $param_opt_hyd: + -opt_hyd $param_opt_hyd +#end if +</command> + <inputs> + <param name="param_i" type="data" format="pdb" optional="False" value="<class 'CTDopts.CTDopts._Null'>" label="input file" help="(-i) "/> + <param name="param_opt_hyd" type="integer" min="0" max="1" optional="True" value="0" label="optimize the positions of hydrogens" help="(-opt_hyd) "/> + </inputs> + <expand macro="advanced_options"/> + <outputs> + <data name="param_o" format="pdb"/> + </outputs> + <help>AddMissingAtoms tool allows you to missing atoms, i.e. hydrogens to a protein structure. + + Optional parameter is the optimize_hydrogens flag (-opt_hyd), which uses the AMBER force field to run a quick energy minization for all hydrogen atoms. + +Output of this tool is one pdb-file containing the input protein structure with added atoms. + +</help> +</tool>
