Difference between revisions of "Open Babel 2.2.2"
(New page: Open Babel 2.2.2 was released on 2009-07-10 ==Release Notice== This release represents a major bug-fix release and is a stable upgrade, strongly recommended for all users of Open Babel. ...)
Latest revision as of 07:59, 10 July 2009
Open Babel 2.2.2 was released on 2009-07-10
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.
What's New from 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).