Mercurial > repos > bgruening > openbabel
diff filter/ob_remSmall.xml @ 16:3d3e7c1d0f49
ChemicalToolBoX update.
| author | Bjoern Gruening <bjoern.gruening@gmail.com> |
|---|---|
| date | Fri, 19 Jul 2013 16:27:52 +0200 |
| parents | 6493d130f018 |
| children |
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--- a/filter/ob_remSmall.xml Sat Jun 01 20:02:50 2013 +0200 +++ b/filter/ob_remSmall.xml Fri Jul 19 16:27:52 2013 +0200 @@ -32,25 +32,39 @@ .. class:: infomark -**What does this tool do?** +**What this tool does** - This tool filters a library of compounds and removes small molecules. +Filters a library of compounds and removes small molecules below a predefined input number of atoms. ----- .. class:: warningmark -**Tip:** some libraries may contain molecules without 1D/3D descriptor. These molecules may provoke the crashing of any other tool. As a general rule, the user is strongly adviced to run this tool before proceeding to any further step. +**Hint** + +Some libraries may contain molecules without a 1D/3D descriptor. These molecules may provoke crashes of any other tool. It is strongly adviced to run this tool before proceeding to any further steps. ----- .. class:: infomark -**Output format:** is the same as the input file format. +**Output** + +Same as input format. ----- -**This tool uses OpenBabel:** The Open Babel Package, version 2.3.0 http://openbabel.sourceforge.net/ +.. class:: infomark + +**Cite** + +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 + +`Open Babel`_ + +.. _`Open Babel`: http://openbabel.org/wiki/Main_Page </help> </tool>
