What's New in Version 2.1
Throughout the API documentation, new classes and methods are indicated with a disclaimer "Since: version 2.1." Documentation, in general should be more thorough and complete.
One major change is that the library uses the same header
#include paths as external code. This documentation attempts to uniformly use the correct style, e.g.:
Another major change was to increase the indexing of atoms and bonds. Previously only 2^16 atoms or bonds were possible.
In addition, this page gives a general list of additions to the library.
- obiter.h - Additional iterators, including breadth-first and depth-first iterators for atoms in OBMol, convenience iterators for rings, angles, torsions, and 1-4 non-bonded atom pair interactions.
- OBGenericData - Generic data is now inherited through OBBase for most types, including OBAtom, OBBond, OBMol, OBResidue, OBReaction, and OBGrid.
- OBForceField - Generic interface to molecular mechanics force fields, including Ghemical (Tripos-like) methods, and ultimately others such as MM2, MMFF94, etc.
- pluginiter.h - Generic interface to "plugin" classes, including force fields, and fingerprints.
- vector3 - General cleanup.
- matrix3x3 - General cleanup.
- OBMol - Copy and assignment now copy associated OBGenericData objects.
- OBResidueData - Now available for public use, rather than left as private to PDB format.
- OBSetData - Hierarchical sets of generic data.
- LineEndingExtractor - New class to correct DOS and Classic Mac line endings to UNIX-style newline characters.