Open Babel  3.0
Namespaces | Macros | Functions | Variables
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