graphsym.cpp File Reference

#include <openbabel/graphsym.h>
#include <openbabel/babelconfig.h>
#include <openbabel/mol.h>
#include <openbabel/atom.h>
#include <openbabel/bond.h>
#include <openbabel/ring.h>
#include <openbabel/obiter.h>
#include <openbabel/generic.h>
#include <openbabel/stereo/cistrans.h>
#include <openbabel/stereo/tetrahedral.h>
#include <openbabel/elements.h>
#include <iterator>
#include <cassert>
#include <algorithm>
#include <cmath>
#include <limits>
#include "stereo/stereoutil.h"

Namespaces
	OpenBabel

Functions
template<typename T >
void	print_vector (const std::string &label, const std::vector< T > &v)
void	print_sym_classes (const std::string &label, const std::vector< std::pair< OpenBabel::OBAtom *, unsigned int > > &atom_sym_classes)
bool	CompareUnsigned (const unsigned int &a, const unsigned int &b)
bool	ComparePairFirst (const std::pair< OBAtom *, unsigned int > &a, const std::pair< OBAtom *, unsigned int > &b)
bool	ComparePairSecond (const std::pair< OBAtom *, unsigned int > &a, const std::pair< OBAtom *, unsigned int > &b)

Detailed Description

Handle and perceive graph symmtery for canonical numbering.

Function Documentation

print_vector()

void print_vector	(	const std::string &	label,
		const std::vector< T > &	v
	)

print_sym_classes()

void print_sym_classes	(	const std::string &	label,
		const std::vector< std::pair< OpenBabel::OBAtom *, unsigned int > > &	atom_sym_classes
	)