File List

Here is a list of all files with brief descriptions:

alias.cpp	OBGenericData class to for atom alias data (e.g., in 2D drawing programs for "COOH")
alias.h [code]	OBGenericData class to for atom alias data (e.g., in 2D drawing programs for "COOH")
align.cpp	Handle 3D coordinates
align.h [code]	Perform a least-squares alignment of two molecules or two vectors of vector3 objects
atom.cpp	Handle OBAtom class
atom.h [code]	Handle atoms
atomclass.h [code]	Handle atom classes in reaction SMILES/SMIRKS
base.cpp	Implementation of base classes
base.h [code]	Base classes to build a graph
bitvec.cpp	Fast and efficient bitstring class
bitvec.h [code]	Fast and efficient bitstring class
bond.cpp	Handle OBBond class
bond.h [code]	Handle bonds
bondtyper.cpp	Bond typer to perceive connectivity and bond orders/types
bondtyper.h [code]	Bond typer to perceive connectivity and bond orders/types
builder.cpp	Handle OBBuilder class
builder.h [code]	Class to build 3D structures
canon.cpp	Canonical numbering of SMILES, molecules and fragments
canon.h [code]	Canonical labeling
chains.cpp	Parse for macromolecule chains and residues
chains.h [code]	Parse for macromolecule chains and residues
chargemodel.cpp	Base class for molecular partial charge models
chargemodel.h [code]	Base class for molecular partial charge models
chiral.cpp	Detect chiral atoms and molecules
chiral.h [code]	Detect chiral atoms and molecules
cistrans.h [code]	Store and convert cis/trans double-bond stereochemistry
conformersearch.cpp	Conformer searching using genetic algorithm
conformersearch.h [code]	Conformer searching using genetic algorithm
data.cpp	Global data and resource file parsers
data.h [code]	Global data and resource file parsers
depict.cpp	2D depiction of molecules using OBPainter
depict.h [code]	2D depiction of molecules using OBPainter
descriptor.cpp	Base class for molecular descriptors
descriptor.h [code]	Base class for molecular descriptors
dlhandler.h [code]	Dynamic loader for file format modules
dlhandler_unix.cpp	Dynamic loader for UNIX (handles file format shared obj.)
dlhandler_win32.cpp	Dynamic loader for Win32 (handles file format DDLs)
doxygen_pages.cpp	Additional doxygen ocumentation
erf.h [code]	Error function
fingerprint.cpp	Definitions for OBFingerprint base class and fastsearch classes
fingerprint.h [code]	Declaration of OBFingerprint base class and fastsearch classes
forcefield.cpp	Handle OBForceField class
forcefield.h [code]	Handle forcefields
format.cpp	Base class OBFormat for file formats
format.h [code]	Declarations for OBFormat
generic.cpp	Handle OBGenericData classes. Custom data for atoms, bonds, etc
generic.h [code]	Handle generic data classes. Custom data for atoms, bonds, etc
graphsym.cpp	Handle and perceive graph symmtery for canonical numbering
graphsym.h [code]	Handle and perceive graph symmtery for canonical numbering
grid.cpp	Handle grids of values
grid.h [code]	Handle grids of values
griddata.cpp	OBGenericData class to connect numeric grids (e.g., orbitals, electrostatic potential) to molecules
griddata.h [code]	OBGenericData class to connect numeric grids (e.g., orbitals, electrostatic potential) to molecules
groupcontrib.h [code]	Handle group contribution algorithms
internalcoord.h [code]	Declaration of OBInternalCoord class, conversion between Cartesian and Z-matrix form
isomorphism.cpp	OBIsomorphismMapper class for finding isomorphisms
isomorphism.h [code]	OBIsomorphismMapper class for finding isomorphisms
kekulize.cpp	Alternate algorithm to kekulize a molecule (OBMol::NewPerceiveKekuleBonds())
kinetics.h [code]	OBRateData and OBNasaThermoData classes
lineend.h [code]	Translate line endings automatically (UNIX, Classic Mac, DOS)
locale.cpp	Handle internal numeric locale issues -- parse data in "C"
locale.h [code]	Handle internal numeric locale issues -- parse data in "C"
matrix.cpp	Operations on arbitrary-sized matrix
matrix.h [code]	Operations on arbitrary-sized matrix
matrix3x3.cpp	Handle 3D rotation matrix
matrix3x3.h [code]	Handle 3D Rotation matrix
mcdlutil.cpp	2D molecule coordinate generation
mcdlutil.h [code]	2D molecule coordinate generation
modules.h [code]	Doxygen modules declaration
mol.cpp	Handle molecules. Implementation of OBMol
mol.h [code]	Handle molecules. Declarations of OBMol, OBAtom, OBBond, OBResidue. (the main header for Open Babel)
molchrg.cpp	Assign Gasteiger partial charges
molchrg.h [code]	Assign Gasteiger partial charges
obconversion.cpp	Implementation of OBFormat and OBConversion classes
obconversion.h [code]	Handle file conversions. Declaration of OBFormat, OBConversion
oberror.cpp	Handle error messages, warnings, notices, etc. Implements OBMessageHandler class
oberror.h [code]	Handle error messages, warnings, notices, etc
obiter.cpp	STL-style iterators for Open Babel
obiter.h [code]	STL-style iterators for Open Babel
obmolecformat.cpp	Subclass of OBFormat for conversion of OBMol
obmolecformat.h [code]	Subclass of OBFormat for conversion of OBMol
obutil.cpp	Various utility methods
obutil.h [code]	Various utility methods
op.cpp	Base plugin class for operations on molecules
op.h [code]	Base plugin class for operations on molecules
optransform.h [code]	Operations to change molecules using a datafile of chemical transformations OBChemTsfm
painter.h [code]	Base class for graphical 2D depiction classes (e.g., "paint" to SVG)
parsmart.cpp	Implementation of Daylight SMARTS parser
parsmart.h [code]	Daylight SMARTS parser
patty.cpp	Programmable atom typer
patty.h [code]	Programmable atom typer. (abbreviated P.At.Ty.)
phmodel.cpp	Read pH rules and assign charges
phmodel.h [code]	Read pH rules and assign charges
plugin.cpp	Simplify 'plugin' classes to be discovered and/or loaded at runtime
plugin.h [code]	Simplify 'plugin' classes to be discovered and/or loaded at runtime
pointgroup.cpp	Brute-force point group detection
pointgroup.h [code]	Brute-force point group detection
query.cpp	OBQuery, OBQueryAtom & OBQueryBond classes
query.h [code]	OBQuery, OBQueryAtom & OBQueryBond classes
rand.cpp	Pseudo random number generator
rand.h [code]	Pseudo random number generator
RDKitConv.h [code]	Allow conversion from OBMol to RDKit RWMol
reaction.h [code]	Handle chemical reactions (i.e., lists of reagents and products)
residue.cpp	Handle macromolecule residues
residue.h [code]	Defines for residue properties, names, etc
ring.cpp	Deal with rings, find smallest set of smallest rings (SSSR)
ring.h [code]	Deal with rings, find smallest set of smallest rings (SSSR)
rotamer.cpp	Handle rotamer list data
rotamer.h [code]	Handle rotamer list data
rotor.cpp	Rotate dihedral angles according to rotor rules
rotor.h [code]	Rotate torsional according to rotor rules
shared_ptr.h [code]	Shared pointer
spacegroup.cpp	Handle Crystallographic Space Groups
spacegroup.h [code]	Handle Crystallographic Space Groups
spectrophore.cpp	Spectrophore(TM) calculator. Implementation of OBSpectrophore
spectrophore.h [code]	Class to compute Spectrophores™
squareplanar.h [code]	Store and convert square-planar stereochemistry
stereo.h [code]	Process molecular stereochemistry information
tetrahedral.h [code]	Handle general non-planar tetrahedral stereochemistry
tetranonplanar.h [code]	Base class for handling and storing non-planar stereochemistry with 4 reference atom ids
tetraplanar.h [code]	Base class for handling and storing planar stereochemistry with 4 reference atoms
text.h [code]	Handle generic non-chemical text processing
tokenst.cpp	Tokenize a string
tokenst.h [code]	Tokenize strings, open data files
transform.cpp	Perform command-line requested transformations for OBMol and SMARTS filtering
transform3d.cpp	Handle 3D transformations in space groups
transform3d.h [code]	Handle 3D transformations in space groups
typer.cpp	Open Babel atom and aromaticity typer
typer.h [code]	Open Babel atom and aromaticity typer
vector3.cpp	Handle 3D coordinates
vector3.h [code]	Handle 3D coordinates
xml.h [code]	Declaration of XMLConversion, declaration and definition of XMLBaseFormat and XMLMoleculeFormat