#include <BALL/STRUCTURE/UCK.h>

Type definitions
typedef std::vector< std::pair< Size, Size > >	PairVector
typedef std::vector< std::vector< Size > >	SizeVector
	UCK ()
	UCK (const Molecule &mol, Size d=3)
	UCK (const Molecule &mol, bool ignore_hydrogens, Size d=3)
	UCK (UCK &uck)
virtual	~UCK ()
void	printUCK (std::ostream &outstr)
Size	getDepth ()
const String &	getFormula () const
const String &	getUCK () const
const String &	getId () const
float	getWeight ()

Detailed Description

Unique Chemical Key. Implements the UCK algorithm for computing a unique key for a given chemical structure.

Definition at line 22 of file UCK.h.

Member Typedef Documentation

◆ PairVector

typedef std::vector<std::pair<Size, Size> > BALL::UCK::PairVector

Definition at line 28 of file UCK.h.

◆ SizeVector

typedef std::vector<std::vector<Size> > BALL::UCK::SizeVector

Definition at line 29 of file UCK.h.

Constructor & Destructor Documentation

◆ UCK() [1/4]

BALL::UCK::UCK ( )

◆ UCK() [2/4]

BALL::UCK::UCK	(	const Molecule &	mol,
		Size	d = 3 )

◆ UCK() [3/4]

BALL::UCK::UCK	(	const Molecule &	mol,
		bool	ignore_hydrogens,
		Size	d = 3 )

◆ UCK() [4/4]

BALL::UCK::UCK ( UCK & uck )

◆ ~UCK()

virtual BALL::UCK::~UCK ( )

virtual

Member Function Documentation

◆ getDepth()

Size BALL::UCK::getDepth ( )

◆ getFormula()

const String & BALL::UCK::getFormula ( ) const

◆ getId()

const String & BALL::UCK::getId ( ) const

◆ getUCK()

const String & BALL::UCK::getUCK ( ) const

◆ getWeight()

float BALL::UCK::getWeight ( )

◆ printUCK()

void BALL::UCK::printUCK ( std::ostream & outstr )

Type definitions