isomorphism.cpp File Reference

OBIsomorphismMapper class for finding isomorphisms. More...

#include <openbabel/isomorphism.h>
#include <openbabel/query.h>
#include <openbabel/graphsym.h>
#include <ctime>
#include <cassert>

Namespaces

namespace  OpenBabel

Defines

#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.


Define Documentation

#define DEBUG   0
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