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

Namespaces
	OpenBabel

Macros
#define	DEBUG 0

#define	MAX_IDENTITY_NODES 50

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

static unsigned int	TotalHydrogenCount (OBAtom *atom)

bool	CompareBondPairSecond (const std::pair< OBBond , unsigned int > &a, const std::pair< OBBond , unsigned int > &b)

void	addNbrs (OBBitVec &fragment, OBAtom atom, const OBBitVec &mask, const std::vector< OBBond > &metalloceneBonds)

OBBitVec	getFragment (OBAtom atom, const OBBitVec &mask, const std::vector< OBBond > &metalloceneBonds=std::vector< OBBond *>())

OBBitVec	getFragment (OBAtom atom, OBAtom skip, const OBBitVec &mask)

bool	isFerroceneBond (OBBond *bond)

void	findMetalloceneBonds (std::vector< OBBond > &bonds, OBMol mol, const std::vector< unsigned int > &symmetry_classes)

void	CanonicalLabels (OBMol *mol, const std::vector< unsigned int > &symmetry_classes, std::vector< unsigned int > &canonical_labels, const OBBitVec &mask=OBBitVec(), int maxSeconds=5, bool onlyOne=false)

Detailed Description

Canonical numbering of SMILES, molecules and fragments.

Macro Definition Documentation

◆ DEBUG

#define DEBUG 0

Referenced by OpenBabel::findMetalloceneBonds().

◆ MAX_IDENTITY_NODES

#define MAX_IDENTITY_NODES 50

Referenced by OpenBabel::findMetalloceneBonds().

Function Documentation

◆ print_vector()

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

Namespaces