Main Classes

Chemical Storage and Manipulation:

• OBMol - Central molecule class, properties, ...
• OBAtom - Central atom class, properties, coordinates, ...
• OBBond - Bond connection between two OBAtom, properties, bond orders, ...
• OBResidue - Biomolecule residues (amino acids, nucleic acids)
• OBRing - Ring cycle perception, Smallest Set of Smallest Rings (SSSR)

Import / Export:

• OBConversion - Conversion between file formats. Interface for import or export
• OBFormat - Parent class for file format types for any sort of data

Chemical Utilities:

• OBFingerprint - Generating molecular fingerprints for databases and similarity searches
• OBSmartsPattern - Parsing SMARTS chemical search patterns and matching against OBMol objects
• OBForceField - Molecular mechanics force fields for energy evaluation, conformational searching, coordinate generation, etc.

Utility Classes:

• OBBitVec - Efficient bit vector (e.g., for marking visit to atoms)
• OBMessageHandler - Error and warning handling, filtering, and logging

Arbitrary Data:

• OBBase - General base class of OBAtom, OBMol, OBResidue, etc. for storing generic, arbitrary custom data
• OBGenericData - General base class for arbitrary data types
• OBPairData - Arbitrary text key/value data for all atoms, bonds, residues, or molecules
• OBUnitCell - Storage and manipulation of crystal structure / reciprocal unit cells

Math Utilities:

• matrix3x3 - Square 3x3 matrices for 3D transformations and rotations
• vector3 - 3D vector class for translations and planes