Open Babel 2.2.1

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Open Babel 2.2.1 was released on 2009-03-01.

Release Notice

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.

What's New from 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.

New File Formats

  • Generic "output" format for reading from quantum chemistry files.