What's New in Version 2.2

Throughout the API documentation, new classes and methods are indicated with a disclaimer "Since: version 2.2."

Several new classes have been introduced, notably

• OBPlugin - Cleaner interface to dynamic plugins, including OBFormat OBForceField, OBFingerprint, and the new OBDescriptor and OBOp.
• SpaceGroup - Handle crystallographic space group symmetry.
• AliasData - Handle atoms which serve as "aliases" for larger fragments for example in drawing programs - "COOH" vs. four atoms for the carboxylic acid. Currently used for MDL 2D files.
• OBGridData - Store and process numeric grid data involved with orbitals or electrostatic potential.
• OBBuilder - New class to handle generation of 3D coordinates for SMILES, InChI and other formats.
• OBForceField - Revised, improved class, including use of constraints.
• OBMoleculeFormat - Installed by default, to facilitate new format development.
• OBLocale - New class to ensure chemical data is read in the "C" numeric locale.
• OBPhModel - Now accepts pH-dependent transformations.

In addition, a wide variety of plugins are available, including MMFF94 and UFF force fields, SMARTS-based descriptors for filtering data sets, compound descriptors such as the Lipinsky Rule of Five, and chemical transformations.

Optional headers include integration with the Boost Graph Library.