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File List
Here is a list of all files with brief descriptions:

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