Open Babel 2.2.1#

Released on 2009-03-01.

What’s new from 2.2.0#

This release represents a major bug-fix release and is a stable upgrade, strongly recommended for all users of Open Babel. While there may not be many new features, many crashes and other bugs have been fixed since 2.2.0.

  • Improved scripting interfaces, including Python 3 support and improved Java and C# support.

  • Added support for MACCS fingerprints. Thanks to the RDKit project.

  • Many fixes and enhancements to the force field code. In particular, the UFF force field implementation should handle many more molecules.

  • Improved 3D coordinate generation, particularly with ring fragments. You can give this a try with the obgen utility.

  • Fixed a variety of PDB import errors with atom types.

  • Added support for reading charges and radii from PQR file formats.

  • Added support for reading and writing unit cells in PDB formats.

  • New “output” file format for taking generic “.out”, “.log”, and “.dat” files and reading with appropriate file type based on contents. Currently works extremely well for quantum chemistry packages.

  • Added improved error handling and reporting when unable to load file formats.

  • Improved CIF file format support.

  • Many, many, many additional bug fixes and small enhancements.