diff convert/ob_convert.xml @ 15:ec87a42dccec

ChemicalToolBoX update.
author Bjoern Gruening <bjoern.gruening@gmail.com>
date Sat, 01 Jun 2013 20:02:50 +0200
parents 5258b01f1f24
children 3d3e7c1d0f49
line wrap: on
line diff
--- a/convert/ob_convert.xml	Fri May 31 22:31:31 2013 +0200
+++ b/convert/ob_convert.xml	Sat Jun 01 20:02:50 2013 +0200
@@ -1,8 +1,8 @@
-<tool id="compound_convert" name="Compound Convert" version="0.1">
+<tool id="ctb_compound_convert" name="Compound Convert" version="0.1">
     <description>Converts various chemistry and molecular modeling data files</description>
     <!--<parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism>
         We can't use that currently, because a few output-datatypes, like the fastsearch index do not support merging. We need to patch galaxy to not abort in such a case
-        and run the job in non.multi mode.
+        and run the job in non-multi mode.
     -->
     <requirements>
         <requirement type="package" version="2.3.2">openbabel</requirement>
@@ -251,7 +251,6 @@
             <when value="cssr" />
             <when value="ct" />
             <when value="dmol" />
-            <when value="fa" />
             <when value="fasta" />
             <when value="feat" />
             <when value="fh" />
@@ -285,7 +284,6 @@
             </when>
             <when value="gamin" />
             <when value="gau" />
-            <when value="gjf" />
             <when value="gpr" />
             <when value="gr96" />
             <when value="hin" />
@@ -429,9 +427,16 @@
 
 **What it does**
 
-OpenBabel is a cross-platform program designed to interconvert between many file formats used in molecular modeling and computational chemistry and related areas.
+Interconvert between many file formats used in molecular modeling and computational chemistry and related areas. A few output filetypes provides additional parameters.
+If you are missing some options please contact your administrator or the ChemicalToolBoX team.
+
 
------    
+**References**
+
+N M O'Boyle, M Banck, C A James, C Morley, T Vandermeersch, and G R Hutchison. "Open Babel: An open chemical toolbox." J. Cheminf. (2011), 3, 33. `DOI:10.1186/1758-2946-3-33`_
+The Open Babel Package http://openbabel.sourceforge.net/
+
+.. _DOI:10.1186/1758-2946-3-33: http://www.jcheminf.com/content/3/1/33
 
 
   </help>