Open Babel Class List

Here are the classes, structs, unions and interfaces with brief descriptions:

_AtomExpr	A SMARTS parser internal atomic expression
_BondExpr	A SMARTS parser internal bond expression
AtomSpec	A SMARTS parser internal bond specification
BondSpec	A SMARTS parser internal bond specification
CharPtrLess	Case insensitive string comparison for FormatsMap key
DLHandler	Interface for dynamic libraries
DoubleType	Used for internal random number generation OBRandom (unless the system random generaor is used)
FastSearch	Class to search fingerprint index files
FastSearchIndexer	Class to prepare fingerprint index files See FastSearch class for details
FptIndex	Structure of fastsearch index files
FptIndexHeader	Header for fastsearch index file
GasteigerState	Helper class for OBGastChrg which stores the Gasteiger states of a given atom
matrix3x3	Represents a real 3x3 matrix
OBAngle	Used to hold the 3 atoms in an angle and the angle itself
OBAngleData	Used to hold all angles in a molecule as generic data for OBMol
OBAromaticTyper	Assigns aromatic typing to atoms and bonds
OBAtom	Atom class
OBAtomAtomIter	Iterate over all neighboring atoms to an OBAtom
OBAtomBondIter	Iterate over all bonds on an OBAtom
OBAtomTyper	Assigns atom types, hybridization, implicit valence and formal charges
OBBase	Base Class
OBBitVec	Fast and efficient bitstring class
OBBond	Bond class
OBBondTyper	Assigns bond types for file formats without bond information
OBChainsParser	Perceives peptide or nucleotide chains and residues in an OBMol
OBChemTsfm	SMARTS based structural modification (chemical transformation)
OBChiralData	Used to hold chiral inforamtion about the atom as OBGenericData
OBCommentData	Used to store a comment string (can be multiple lines long)
OBConformerData	Used to hold data on conformers or geometry optimization steps
OBConversion	Class to convert from one format to another
OBEdgeBase	Edge Base Class
OBElement	Individual element data type
OBElementTable	Periodic Table of the Elements
OBError	Customizable error handling and logging -- store a message, including the method yielding the error, causes, etc
OBExternalBond	Used to store information on an external bond (e.g., SMILES fragments)
OBExternalBondData	Used to store information on external bonds (e.g., in SMILES fragments)
OBFingerprint	The base class for fingerprints
OBFloatGrid	Handle floating-point 3D grids (i.e., charge density around an OBMol)
OBFormat	Base class for file formats
OBGastChrg	Assigns Gasteiger partial charges
OBGenericData	Base class for generic data
OBGlobalDataBase	Base data table class, handles reading data files
OBGraphBase	Graph Base Class
OBInternalCoord	Used to transform from z-matrix to cartesian coordinates
OBIsotopeTable	Table of atomic isotope masses
obLogBuf	A minimal streambuf derivative to wrap calls to cerr into calls to OBMessageHandler as needed
OBMessageHandler	Handle error messages, warnings, debugging information and the like
OBMol	Molecule Class
OBMolAtomIter	Iterate over all atoms in an OBMol
OBMolBondIter	Iterate over all bonds in an OBMol
OBMoleculeFormat	An OBFormat convenience subclass for conversion to/from OBMol data
OBNodeBase	Node Base Class
OBPairData	Used to store arbitrary attribute/value relationships
OBPhModel	Corrections for pH used by OBMol::CorrectForPH()
OBProxGrid	A grid for determining the proximity of a given point to atoms in an OBMol
OBRandom	Random number generator
OBReaction	Used to store chemical reactions (i.e., reactants -> products)
OBResidue	Residue information
OBResidueAtomIter	Iterate over all atoms in an OBResidue
OBResidueData	Table of common biomolecule residues (for PDB or other files). Can assign atom types and bond orders for arbitrary residues
OBResidueIter	Iterate over all residues in an OBMol
OBRing	Stores information on rings in a molecule from SSSR perception
OBRingData	Used to store the SSSR set (filled in by OBMol::GetSSSR())
OBRingSearch	Internal class to facilitate OBMol::FindSSSR()
OBRotamerList	Supports a set of rotomer coordinate sets for some number of potentially rotatable bonds
OBRotor	A single rotatable OBBond as part of rotomer searching
OBRotorList	Given an OBMol, set up a list of possibly rotatable torsions,
OBRotorRule	A rule for torsional conformer searching, defined by a SMARTS pattern
OBRotorRules	Database of default hybridization torsional rules and SMARTS-defined OBRotorRule objects
OBRTree	Internal class for OBRing search algorithms to create a search tree of OBAtom objects
OBScoreGrid	A base class for scoring docking interactions between multiple molecules
OBSerialNums	Defines a map between serial numbers (e.g., in a PDB file) and OBAtom objects
OBSmartsPattern	SMARTS (SMiles ARbitrary Target Specification) substructure searching
OBSqrtTbl	Sqrt lookup table - given a distance squared returns distance
OBSSMatch	Performs fast, exhaustive matching used to find just a single match in match() using recursion and explicit stack handling
OBStopwatch	Stopwatch class used for timing length of execution
OBSymmetryData	Used to hold the point-group and/or space-group symmetry
OBTorsion	Used to hold the torsion data for a single rotatable bond and all four atoms around it
OBTorsionData	Used to hold torsions as generic data for OBMol. Filled by OBMol::FindTorsions()
OBTypeTable	Atom Type Translation Table
OBUnitCell	Used for storing information about periodic boundary conditions with conversion to/from translation vectors and (a, b, c, alpha, beta, gamma)
OBVirtualBond	Used to temporarily store bonds that reference an atom that has not yet been added to a molecule
Pattern	A SMARTS parser internal pattern
patty	Programmable Atom Typer
quad	A 4-element templated, based on the design of the STL pair<>
triple	A 3-element templated, based on the design of the STL pair<>
vector3	Represents a vector in the 3-dimensional real space