src

src Directory Reference


Directories

directory  fingerprints
directory  math

Files

file  atom.cpp
 Handle OBAtom class.
file  base.cpp
 Implementation of base classes.
file  base.h [code]
 Base classes to build a graph.
file  bitvec.cpp
 Fast and efficient bitstring class.
file  bitvec.h [code]
 Fast and efficient bitstring class.
file  bond.cpp
 Handle OBBond class.
file  bondtyper.cpp
 Bond typer to perceive connectivity and bond orders/types.
file  bondtyper.h [code]
 Bond typer to perceive connectivity and bond orders/types.
file  chains.cpp
 Parse for macromolecule chains and residues.
file  chains.h [code]
 Parse for macromolecule chains and residues.
file  chiral.cpp
 Detect chiral atoms and molecules.
file  chiral.h [code]
 Detect chiral atoms and molecules.
file  data.cpp
 Global data and resource file parsers.
file  data.h [code]
 Global data and resource file parsers.
file  dlhandler.h [code]
 Dynamic loader for file format modules.
file  dlhandler_unix.cpp
 Dynamic loader for UNIX (handles file format shared obj.).
file  dlhandler_win32.cpp
 Dynamic loader for Win32 (handles file format DDLs).
file  fingerprint.cpp
 Definitions for OBFingerprint base class and fastsearch classes.
file  fingerprint.h [code]
 Declaration of OBFingerprint base class and fastsearch classes.
file  generic.cpp
 Handle OBGenericData classes. Custom data for atoms, bonds, etc.
file  generic.h [code]
 Handle generic data classes. Custom data for atoms, bonds, etc.
file  grid.cpp
 Handle grids of values.
file  grid.h [code]
 Handle grids of values.
file  kekulize.cpp
 Alternate algorithm to kekulize a molecule (OBMol::NewPerceiveKekuleBonds()).
file  matrix.cpp
 Operations on arbitrary-sized matrix.
file  matrix.h [code]
 Operations on arbitrary-sized matrix.
file  mol.cpp
 Handle molecules. Implementation of OBMol.
file  mol.h [code]
 Handle molecules. Declarations of OBMol, OBAtom, OBBond, OBResidue. (the main header for Open Babel).
file  molchrg.cpp
 Assign Gasteiger partial charges.
file  molchrg.h [code]
 Assign Gasteiger partial charges.
file  obconversion.cpp
 Implementation of OBFormat and OBConversion classes.
file  obconversion.h [code]
 Handle file conversions. Declaration of OBFormat, OBConversion.
file  oberror.cpp
 Handle error messages, warnings, notices, etc. Implements OBMessageHandler class.
file  oberror.h [code]
 Handle error messages, warnings, notices, etc.
file  obiter.cpp
 STL-style iterators for Open Babel.
file  obiter.h [code]
 STL-style iterators for Open Babel.
file  obmolecformat.h [code]
 Subclass of OBFormat for conversion of OBMol.
file  obutil.cpp
 Various utility methods.
file  obutil.h [code]
 Various utility methods.
file  parsmart.cpp
 Implementation of Daylight SMARTS parser.
file  parsmart.h [code]
 Daylight SMARTS parser.
file  patty.cpp
 Programmable atom typer.
file  patty.h [code]
 Programmable atom typer. (abbreviated P.At.Ty.).
file  phmodel.cpp
 Read pH rules and assign charges.
file  phmodel.h [code]
 Read pH rules and assign charges.
file  rand.cpp
 Pseudo random number generator.
file  reaction.h [code]
 Handle chemical reactions (i.e., lists of reagents and products).
file  residue.cpp
 Handle macromolecule residues.
file  ring.cpp
 Deal with rings, find smallest set of smallest rings (SSSR).
file  ring.h [code]
 Deal with rings, find smallest set of smallest rings (SSSR).
file  rotamer.cpp
 Handle rotamer list data.
file  rotamer.h [code]
 Handle rotamer list data.
file  rotor.cpp
 Rotate dihedral angles according to rotor rules.
file  rotor.h [code]
 Rotate torsional according to rotor rules.
file  snprintf.h [code]
file  tokenst.cpp
 Tokenize a string.
file  transform.cpp
 Perform command-line requested transformations for OBMol and SMARTS filtering.
file  typer.cpp
 Open Babel atom and aromaticity typer.
file  typer.h [code]
 Open Babel atom and aromaticity typer.