kekulize.cpp File Reference

Alternate algorithm to kekulize a molecule (OBMol::NewPerceiveKekuleBonds()). More...

#include <openbabel/babelconfig.h>
#include <openbabel/mol.h>
#include <openbabel/ring.h>
#include <openbabel/obiter.h>
#include <openbabel/graphsym.h>
#include <sstream>

Namespaces
namespace	OpenBabel
Defines
#define	DEBUG   0
#define	MAX_TIME   15
#define	MAX_DEPTH   30
#define	UNASSIGNED   0
#define	SINGLE   1
#define	DOUBLE   2
#define	NOT_IN_RINGS   -1
#define	DOUBLE_ASSIGNED   0
#define	DOUBLE_ALLOWED   1
#define	DOUBLE_PROHIBITED   2
Functions
int	expand_cycle (OBMol *mol, OBAtom *atom, OBBitVec &avisit, OBBitVec &cvisit, const OBBitVec &potAromBonds, int rootIdx, Timeout &timeout, int prevAtomIdx, int depth)
bool	expandKekulize (OBMol *mol, int bond_idx, std::vector< int > &atomState, std::vector< int > &bondState, Timeout &timeout)
bool	expand_kekulize_lssr (OBMol *mol, std::vector< int > &atomState, std::vector< int > &bondState, std::vector< OBRing * > &lssr, std::vector< bool > &lssrAssigned, std::vector< OBBond * > &bondsThisRing)
int	count_assigned_bonds (std::vector< OBBond * > &bondsThisRing, std::vector< int > &bondState)
bool	isPotentialAromaticAtom (OBAtom *atom)
void	potentialAromaticBonds (OBMol *mol, OBBitVec &bonds)
void	get_bonds_of_ring (OBMol *mol, OBRing *ring, std::vector< OBBond * > &ring_bonds)
bool	has_leftover_electrons (OBMol *mol, std::vector< int > &atomState)
bool	has_leftover_electrons (OBMol *mol, std::vector< int > &atomState, std::vector< int > &bondState)

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Detailed Description

Alternate algorithm to kekulize a molecule (OBMol::NewPerceiveKekuleBonds()).

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Define Documentation

#define DEBUG   0

Referenced by OpenBabel::expand_cycle(), OpenBabel::expand_kekulize_lssr(), OpenBabel::expandKekulize(), OpenBabel::has_leftover_electrons(), OBMol::NewPerceiveKekuleBonds(), and OBMol::start_kekulize().

#define MAX_TIME   15

Referenced by OBMol::expand_kekulize(), OBMol::NewPerceiveKekuleBonds(), and OBMol::start_kekulize().

#define MAX_DEPTH   30

#define UNASSIGNED   0

Referenced by OpenBabel::count_assigned_bonds(), OpenBabel::expand_kekulize_lssr(), and OpenBabel::has_leftover_electrons().

#define SINGLE   1

Referenced by OpenBabel::expand_kekulize_lssr(), and OBMol::start_kekulize().

#define DOUBLE   2

Referenced by OpenBabel::expand_kekulize_lssr(), OpenBabel::expandKekulize(), and OBMol::start_kekulize().

#define NOT_IN_RINGS   -1

Referenced by OpenBabel::expandKekulize(), OpenBabel::has_leftover_electrons(), and OBMol::start_kekulize().

#define DOUBLE_ASSIGNED   0

Referenced by OpenBabel::expand_kekulize_lssr(), and OpenBabel::expandKekulize().

#define DOUBLE_ALLOWED   1

Referenced by OpenBabel::expand_kekulize_lssr(), OpenBabel::expandKekulize(), OpenBabel::has_leftover_electrons(), and OBMol::start_kekulize().

#define DOUBLE_PROHIBITED   2

Referenced by OBMol::start_kekulize().