openbabel  3.1.1
About: Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It’s an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.
  Fossies Dox: openbabel-3.1.1-source.tar.bz2  ("unofficial" and yet experimental doxygen-generated source code documentation)  

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.