canon.cpp File Reference

Canonical numbering of SMILES, molecules and fragments. More...

#include <openbabel/canon.h>
#include <openbabel/graphsym.h>
#include <openbabel/babelconfig.h>
#include <openbabel/mol.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
namespace	OpenBabel
Defines
#define	DEBUG   0
#define	MAX_IDENTITY_NODES   50
Functions
template<typename T >
void	print_vector (const std::string &label, const std::vector< T > &v)
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)

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Detailed Description

Canonical numbering of SMILES, molecules and fragments.

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Define Documentation

#define DEBUG   0

#define MAX_IDENTITY_NODES   50

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Function Documentation

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