diff galaxy_stubs/AddMissingAtoms.xml @ 2:605370bc1def draft default tip

Uploaded
author luis
date Tue, 12 Jul 2016 12:33:33 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/galaxy_stubs/AddMissingAtoms.xml	Tue Jul 12 12:33:33 2016 -0400
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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="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="&lt;class 'CTDopts.CTDopts._Null'&gt;" 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>