isomorphism.cpp File Reference

#include <openbabel/mol.h>
#include <openbabel/isomorphism.h>
#include <openbabel/obiter.h>
#include <openbabel/oberror.h>
#include <openbabel/query.h>
#include <openbabel/graphsym.h>
#include <ctime>
#include <cassert>
#include <algorithm>

Namespaces
	OpenBabel

Macros
#define	DEBUG   0

Functions
template<typename T >
void	print_vector (const std::string &label, const std::vector< T > &v)
bool	isFerroceneBond (OBBond *bond)
OBQuery *	CompileAutomorphismQuery (OBMol *mol, const OBBitVec &mask, const std::vector< unsigned int > &symClasses)
bool	FindAutomorphisms (OBMol *mol, Automorphisms &maps, const OBBitVec &mask, std::size_t maxMemory)
bool	FindAutomorphisms (OBMol *mol, Automorphisms &maps, const std::vector< unsigned int > &symClasses, const OBBitVec &mask, std::size_t maxMemory)
OBBitVec	getFragment (OBAtom *atom, const OBBitVec &mask, const std::vector< OBBond *> &metalloceneBonds=std::vector< OBBond *>())
void	FindAutomorphisms (OBIsomorphismMapper::Functor &functor, OBMol *mol, const std::vector< unsigned int > &symmetry_classes, const OBBitVec &mask=OBBitVec())

Variables
static const char *	red = "\033[1;31m"
static const char *	green = "\033[1;32m"
static const char *	yellow = "\033[1;33m"
static const char *	blue = "\033[1;34m"
static const char *	normal = "\033[0m"

Detailed Description

OBIsomorphismMapper class for finding isomorphisms.

Macro Definition Documentation

DEBUG

#define DEBUG   0

Referenced by OpenBabel::FindAutomorphisms().