Announcing the release of the OpenBabel module for Python, version
1.2.1, for Windows, available from
http://openbabel.sourceforge.net/wiki/Install.
OpenBabel is a chemical toolbox designed to speak the many languages
of chemical data. It's an open, collaborative project allowing anyone
to search, convert, analyze, or store data from molecular modeling,
chemistry, solid-state materials, biochemistry, or related areas. This
Python module allows you to access this popular C++ library in your
Python scripts.
New features in 1.2.1:
(1) Descriptor values for LogP, MR and PSA can be calculated
(2) Incorporates all bug fixes included in the recent OpenBabel 2.1.1
New features in 1.2:
(1) Data fields in file formats like MOL2 and SDF can now be accessed and edited
(2) Unit cell data in crystallographic file formats such as CIF can
now be accessed
(3) A list of all detected input and output file formats can be accessed
Core features:
(1) Read and write over 80 molecular file formats
(2) Access molecular properties like molecular weight, formula, charge
(3) Daylight-type fingerprints and calculation of the Tanimoto coefficient
(4) SMARTS pattern matching
(5) Graph algorithms such as the Smallest Set of Smallest Rings (SSSR)
and Depth-First Iteration over atoms
Documentation:
(1) The Python module: http://openbabel.sourceforge.net/wiki/Python
(2) The C++ toolkit: http://openbabel.sourceforge.net/api/2.1.0/index.shtml
(3) The OpenBabel web site: http://openbabel.sourceforge.net
Support:
(1) If you have any questions, send an email to
ope...@li...
(2) Report a bug at http://sourceforge.net/tracker/?atid=428740&group_id=40728
Regards,
baoilleach
(on behalf of the OpenBabel development team)
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