Open Babel 2.2.0

Open Babel 2.2.0 will be released on 2008-07-04.

Release Notice

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: