Saturday, 2 June 2007

Open Babel Python module for Windows (1.2) released

Announcing the release of the OpenBabel module for Python, version 1.2, for Windows.

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:
(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

(1) The Python module
(2) The C++ toolkit
(3) The OpenBabel web site

(1) If you have any questions, send an email to
(2) Report a bug

P.S. The Python module is also available for Linux and MacOSX. It is also possible to use OpenBabel from C++, Perl, Ruby and Java, although getting these to work on Windows may be more difficult.

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