Mercurial > repos > bgruening > openbabel
diff filter/ob_grep.xml @ 15:ec87a42dccec
ChemicalToolBoX update.
| author | Bjoern Gruening <bjoern.gruening@gmail.com> |
|---|---|
| date | Sat, 01 Jun 2013 20:02:50 +0200 |
| parents | 77b82f259298 |
| children | 3d3e7c1d0f49 |
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--- a/filter/ob_grep.xml Fri May 31 22:31:31 2013 +0200 +++ b/filter/ob_grep.xml Sat Jun 01 20:02:50 2013 +0200 @@ -53,6 +53,11 @@ **What it 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. +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 +.. _here: http://openbabel.org/wiki/SMARTS ----- @@ -61,8 +66,10 @@ **References** -Rajarshi Guha, Michael T. Howard, Geoffrey R. Hutchison, Peter Murray-Rust, Henry Rzepa, Christoph Steinbeck, Joerg Kurt Wegner, Egon Willighagen. "The Blue Obelisk -- Interoperability in Chemical Informatics." J. Chem. Inf. Model. (2006) 46(3) 991-998. DOI:10.1021/ci050400b +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> </tool>
