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:
