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Open Babel 2.2.2 released

Date: 15 July 2009

The version 2.2.2 of Open Babel has been released on 2009-07-10.

Changes. 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. The main changes and fixes are:
- 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 (Molpro and VASP coordinates file).

Open Babel. Open Babel is a community-driven scientific project including both cross-platform programs and a developer library designed to support molecular modeling, chemistry, and many related areas, including interconversion of file formats and data.

Download. Open Babel is available for download from SourceForge.

Link: Open Babel Homepage

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