comparison filter/ob_grep.xml @ 15:ec87a42dccec

ChemicalToolBoX update.

14:5258b01f1f24

.. class:: warningmark

**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.

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**Output format**


**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
The Open Babel Package http://openbabel.sourceforge.net/

    </help>
</tool>

15:ec87a42dccec

.. class:: warningmark

**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

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**Output format**


**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>
</tool>