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Open Babel Changelog

What's new in Open Babel 2.3.1

Oct 10, 2014
  • This release represents a major bug-fix-release and should be a stable upgrade, strongly recommended for all users of Open Babel. Many bugs and enhancements have been added in the last year since the 2.3.0 release.

New in Open Babel 2.2.2 (Jul 13, 2009)

  • 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 2.2.1.
  • Upgraded to the new InChI 1.02 release to produce standardized InChI and InChIKey output.
  • Fixed many stereochemistry errors when reading/writing SMILES. This is part of a larger project which will be finished in the 2.3 release.
  • Fixed compilation and installation on Cygwin and MinGW platforms.
  • Significantly improved aromaticity and Kekule bond assignment.
  • Improved 2D -> 3D coordinate generation
  • Improved coordinate generation using the --gen3d command-line operation
  • Improved performance for coordinate generation.
  • New --fillUC command-line operation for babel.
  • Fixes to pH-dependent hydrogen addition.
  • Added support for reading vibrational data from Molden, Molpro, and NWChem output files.
  • Updated atomic radii from recent theoretical calculations.
  • Fixed bug when reading gzip-compressed Mol2 or XML files.
  • Close files after an error. Fixes a bug with Pybel where files would remain open.
  • Many more bug fixes and small feature improvements. ==New File Formats== Import & Export:
  • Molpro input and output.
  • VASP coordinate files (CONTCAR and POSCAR).

New in Open Babel 2.2.1 (Jun 1, 2009)

  • 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.