Mercurial > repos > bgruening > openbabel
diff filter/ob_grep.xml @ 16:3d3e7c1d0f49
ChemicalToolBoX update.
| author | Bjoern Gruening <bjoern.gruening@gmail.com> |
|---|---|
| date | Fri, 19 Jul 2013 16:27:52 +0200 |
| parents | ec87a42dccec |
| children |
line wrap: on
line diff
--- a/filter/ob_grep.xml Sat Jun 01 20:02:50 2013 +0200 +++ b/filter/ob_grep.xml Fri Jul 19 16:27:52 2013 +0200 @@ -48,28 +48,51 @@ </test> </tests> <help> -.. class:: warningmark + +.. class:: infomark -**What it does** +**What this tool does** -The obgrep tool can be used to search for molecules inside multi-molecule database files (e.g., SMILES, SDF, etc.) or across multiple files. +Uses the Open Babel Obgrep_ to search for molecules inside multi-molecule files (e.g. SMI, SDF, etc.) or across multiple files. It is known that not all SMARTS features from the Daylight Toolkit are supported, please have a look here_. -.. _obgrep: http://openbabel.org/wiki/Obgrep +.. _Obgrep: http://openbabel.org/wiki/Obgrep .. _here: http://openbabel.org/wiki/SMARTS ----- -**Output format** +.. class:: infomark + +**Input** + +| - `SD-Format`_ +| - `SMILES Format`_ +.. _SD-Format: http://en.wikipedia.org/wiki/Chemical_table_file +.. _SMILES Format: http://en.wikipedia.org/wiki/Simplified_molecular_input_line_entry_specification -**References** +----- + +.. class:: infomark + +**Output** -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/ +Same as input format. + +----- + +.. class:: infomark + +**Cite** -.. _DOI:10.1186/1758-2946-3-33: http://www.jcheminf.com/content/3/1/33 +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>
