Mercurial > repos > bgruening > openbabel
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 |
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--- 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>
