Open Babel: File Index

# 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

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