Difference between revisions of "Open Babel 2.2.0"
From Open Babel
(Initial pass at release notes for 2.2.0)
Revision as of 13:41, 27 June 2008
Open Babel 2.2.0 will be released on 2008-07-04.
This release represents a major update and should be a stable upgrade, strongly recommended for all users of Open Babel. Highlights include ...
What's New from 2.1.1
- New support for 3D coordinate generation using the OBBuilder class
- Significantly faster force fields (up to 200x faster).
- New force fields, including complete UFF, MMFF94, and MMFF94s implementations.
- Monte Carlo conformer search support, including the new obconformer tool.
- A new "descriptor" plugin framework for QSAR descriptors.
- A new "filter" plugin framework for selecting molecules by title, molecular weight, etc.
- Facility to add new "operations" on the conversion process as plugin code, including coordinate generation, etc.
- Code for integrating Open Babel and RDKit.
- Code for integrating Open Babel and the BOOST graph library.
- Space group support.
- 3D Point group symmetry perception.
- Improved support for "grids" or "cubes" of molecular data, such as from quantum mechanics programs. (See below for supported file formats.)
- Initial support for reading trajectories and animations.
- File format modules are now installed in a version-specific directory, preventing problems between 2.2.x and 2.1.x (or older) plugin libraries.
- MDL SDF format and other 2D formats now support "aliases" for group abbreviations, such as COOH.
- Many more bug fixes and small feature improvements.
New File Formats
- Import & Export:
- Import only:
- Export only: