Mercurial > repos > bgruening > openbabel
diff filter/ob_remIons.xml @ 16:3d3e7c1d0f49
ChemicalToolBoX update.
author | Bjoern Gruening <bjoern.gruening@gmail.com> |
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date | Fri, 19 Jul 2013 16:27:52 +0200 |
parents | d051544e94da |
children |
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--- a/filter/ob_remIons.xml Sat Jun 01 20:02:50 2013 +0200 +++ b/filter/ob_remIons.xml Fri Jul 19 16:27:52 2013 +0200 @@ -26,21 +26,37 @@ .. class:: infomark -**What does this tool do?** +**What this tool does** + +Parses a multiple molecules file and deletes any present counterions or fragments. + +----- - This tool parses a multiple molecules file and deletes any counter ion or fragment present in the file. +.. class:: warningmark + +**Hint** + +| Only the **largest fragment** on every molecule is extracted. +| +| Only molecules with more than 5 heavy atoms are parsed. ----- .. class:: infomark - ... Only the **largest fragment** on every molecule is extracted. +**Cite** - ... Only molecules with more than 5 heavy atoms are parsed. +N M O'Boyle, C Morley and G R Hutchison - `Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit`_ + +.. _`Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit`: http://journal.chemistrycentral.com/content/2/1/5 ------ +N M O'Boyle, M Banck, C A James, C Morley, T Vandermeersch, and G R Hutchison - `Open Babel: An open chemical toolbox.`_ + +.. _`Open Babel: An open chemical toolbox.`: http://www.jcheminf.com/content/3/1/33 -**This tool uses Pybel:** N. M. O'Boyle, C. Morley and G. R. Hutchison. Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit Chem. Cent. J. 2008, 2, 5. +`Open Babel`_ + +.. _`Open Babel`: http://openbabel.org/wiki/Main_Page </help> </tool>