File List

Here is a list of all files with brief descriptions:
alias.cppOBGenericData 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")
atom.cppHandle OBAtom class
atom.h [code]Handle atoms
atomclass.h [code]Handle atom classes in reaction SMILES/SMIRKS
base.cppImplementation of base classes
base.h [code]Base classes to build a graph
bitvec.cppFast and efficient bitstring class
bitvec.h [code]Fast and efficient bitstring class
bond.cppHandle OBBond class
bond.h [code]Handle bonds
bondtyper.cppBond typer to perceive connectivity and bond orders/types
bondtyper.h [code]Bond typer to perceive connectivity and bond orders/types
builder.cppHandle OBBuilder class
builder.h [code]Class to build 3D structures
canon.cppCanonical numbering of SMILES, molecules and fragments
canon.h [code]Canonical numbering of SMILES, molecules and fragments
chains.cppParse for macromolecule chains and residues
chains.h [code]Parse for macromolecule chains and residues
chiral.cppDetect chiral atoms and molecules
chiral.h [code]Detect chiral atoms and molecules
data.cppGlobal data and resource file parsers
data.h [code]Global data and resource file parsers
descriptor.cppBase class for molecular descriptors
descriptor.h [code]Base class for molecular descriptors
dlhandler.h [code]Dynamic loader for file format modules
dlhandler_unix.cppDynamic loader for UNIX (handles file format shared obj.)
dlhandler_win32.cppDynamic loader for Win32 (handles file format DDLs)
fingerprint.cppDefinitions for OBFingerprint base class and fastsearch classes
fingerprint.h [code]Declaration of OBFingerprint base class and fastsearch classes
forcefield.cppHandle OBForceField class
forcefield.h [code]Handle forcefields
format.cppBase class OBFormat for file formats
format.h [code]Declarations for OBFormat
generic.cppHandle OBGenericData classes. Custom data for atoms, bonds, etc
generic.h [code]Handle generic data classes. Custom data for atoms, bonds, etc
grid.cppHandle grids of values
grid.h [code]Handle grids of values
griddata.cppOBGenericData 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
kekulize.cppAlternate 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.cppHandle internal numeric locale issues -- parse data in "C"
locale.h [code]Handle internal numeric locale issues -- parse data in "C"
matrix.cppOperations on arbitrary-sized matrix
matrix.h [code]Operations on arbitrary-sized matrix
matrix3x3.cppHandle 3D rotation matrix
matrix3x3.h [code]Handle 3D Rotation matrix
mol.cppHandle molecules. Implementation of OBMol
mol.h [code]Handle molecules. Declarations of OBMol, OBAtom, OBBond, OBResidue. (the main header for Open Babel)
molchrg.cppAssign Gasteiger partial charges
molchrg.h [code]Assign Gasteiger partial charges
obconversion.cppImplementation of OBFormat and OBConversion classes
obconversion.h [code]Handle file conversions. Declaration of OBFormat, OBConversion
oberror.cppHandle error messages, warnings, notices, etc. Implements OBMessageHandler class
oberror.h [code]Handle error messages, warnings, notices, etc
obiter.cppSTL-style iterators for Open Babel
obiter.h [code]STL-style iterators for Open Babel
obmolecformat.cppSubclass of OBFormat for conversion of OBMol
obmolecformat.h [code]Subclass of OBFormat for conversion of OBMol
obutil.cppVarious utility methods
obutil.h [code]Various utility methods
op.h [code]Base plugin class for operations on molecules
ops.cppBase plugin class for operations on molecules
optransform.h [code]Operations to change molecules using a datafile of chemical transformations OBChemTsfm
parsmart.cppImplementation of Daylight SMARTS parser
parsmart.h [code]Daylight SMARTS parser
patty.cppProgrammable atom typer
patty.h [code]Programmable atom typer. (abbreviated P.At.Ty.)
phmodel.cppRead pH rules and assign charges
phmodel.h [code]Read pH rules and assign charges
plugin.cppSimplify '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.cppBrute-force point group detection
pointgroup.h [code]Brute-force point group detection
rand.cppPseudo 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.cppHandle macromolecule residues
residue.h [code]Defines for residue properties, names, etc
ring.cppDeal with rings, find smallest set of smallest rings (SSSR)
ring.h [code]Deal with rings, find smallest set of smallest rings (SSSR)
rotamer.cppHandle rotamer list data
rotamer.h [code]Handle rotamer list data
rotor.cppRotate dihedral angles according to rotor rules
rotor.h [code]Rotate torsional according to rotor rules
snprintf.h [code]
spacegroup.cppHandle Crystallographic Space Groups
spacegroup.h [code]Handle Crystallographic Space Groups
tokenst.cppTokenize a string
tokenst.h [code]Tokenize strings, open data files
transform.cppPerform command-line requested transformations for OBMol and SMARTS filtering
transform3d.cppHandle 3D transformations in space groups
transform3d.h [code]Handle 3D transformations in space groups
typer.cppOpen Babel atom and aromaticity typer
typer.h [code]Open Babel atom and aromaticity typer
vector3.cppHandle 3D coordinates
vector3.h [code]Handle 3D coordinates
xml.h [code]Declaration of XMLConversion, declaration and definition of XMLBaseFormat and XMLMoleculeFormat