BALL::UCK Class Reference

#include <BALL/STRUCTURE/UCK.h>

Public Types
Type definitions
typedef std::vector< std::pair < Size, Size > >	PairVector
typedef std::vector < std::vector< Size > >	SizeVector

Public Member Functions
	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

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

Definition at line 28 of file UCK.h.

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

Definition at line 29 of file UCK.h.

Constructor & Destructor Documentation

BALL::UCK::UCK

(

)

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

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

BALL::UCK::UCK

(

UCK &

uck

)

virtual BALL::UCK::~UCK ( )

virtual

Member Function Documentation

Size BALL::UCK::getDepth

(

)

const String& BALL::UCK::getFormula

(

)

const

const String& BALL::UCK::getId

(

)

const

const String& BALL::UCK::getUCK

(

)

const

float BALL::UCK::getWeight

(

)

void BALL::UCK::printUCK

(

std::ostream &

outstr

)