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.