Open Babel

File Release Notes and Changelog

Release Name: 1.3

Notes:
Announcing the release of the OpenBabel module for Python, version
1.3, for Windows, available from
   http://openbabel.org/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 1.3:
 (1) 3D structure generation
 (2) Geometry optimisation using forcefields
 (3) 2D structure diagram generation and depiction using an interface
     to OASA (http://bkchem.zirael.org/oasa_en.html)
 (4) Breadth-first iteration over molecules
 (5) Integration with cinfony, enabling data to exchanged between
     OpenBabel and other open source cheminformatics toolkits
 (6) Incorporates all bug fixes included in the recent OpenBabel 2.2

Core features:
 (1) Read and write over 90 file formats including InChI and SMILES
 (2) Access molecular properties like molecular weight, formula, charge
 (3) Access and edit data fields formats like SDF, MOL2 and CIF
 (4) Daylight-type fingerprints and calculation of the Tanimoto coefficient
 (5) SMARTS pattern matching
 (6) Graph algorithms such as the Smallest Set of Smallest Rings (SSSR)

Documentation:
 (1) The Python module: http://openbabel.org/wiki/Python
 (2) The C++ toolkit: http://openbabel.org/api/2.2.0/
 (3) A paper describing Pybel: http://dx.doi.org/10.1186/1752-153X-2-5
 (4) The OpenBabel web site: http://openbabel.org
 
Support:
 (1) If you have any questions, send an email to
       openbabel-scripting@lists.sourceforge.net
 (2) Report a bug at http://sourceforge.net/tracker/?atid=428740&group_id=40728

 Regards,
  baoilleach
  (on behalf of the OpenBabel development team)

Changes: