Open Babel 2.2.2

Released on 2009-07-04.

What’s new from 2.2.1

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).