BALL::UCK Class Reference

#include <BALL/STRUCTURE/UCK.h>

List of all members.

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 (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 ()
Private Member Functions
String	eraseDoubleLabels (const Size d, String x, String label)
void	makeUCK (const Molecule &m)
void	getGraph (std::vector< String > &v, PairVector &e, const Molecule &mol)
void	makePathMatrix (const PairVector &e, SizeVector &sp, const Size e_size)
void	makePairs (const std::vector< String > &lambda_map, std::vector< String > &pairs, const std::vector< vector< Size > > &sp)
String	lambda (String lambda_d, const PairVector &e, const std::vector< String > &v, Size pos, Size d)
void	createFinalString (const std::vector< String > &pairs)
Private Attributes
Size	depth_
String	formula_
String	uck_str_
String	id_
float	weight_

---

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

(

UCK &

uck

)

virtual BALL::UCK::~UCK

(

)

[virtual]

---

Member Function Documentation

void BALL::UCK::createFinalString

(

const std::vector< String > &

pairs

)

[private]

String BALL::UCK::eraseDoubleLabels	(	const Size	d,
		String	x,
		String	label
	)		[private]

Size BALL::UCK::getDepth

(

)

const String& BALL::UCK::getFormula

(

)

const

void BALL::UCK::getGraph	(	std::vector< String > &	v,
		PairVector &	e,
		const Molecule &	mol
	)		[private]

const String& BALL::UCK::getId

(

)

const

const String& BALL::UCK::getUCK

(

)

const

float BALL::UCK::getWeight

(

)

String BALL::UCK::lambda	(	String	lambda_d,
		const PairVector &	e,
		const std::vector< String > &	v,
		Size	pos,
		Size	d
	)		[private]

void BALL::UCK::makePairs	(	const std::vector< String > &	lambda_map,
		std::vector< String > &	pairs,
		const std::vector< vector< Size > > &	sp
	)		[private]

void BALL::UCK::makePathMatrix	(	const PairVector &	e,
		SizeVector &	sp,
		const Size	e_size
	)		[private]

void BALL::UCK::makeUCK

(

const Molecule &

m

)

[private]

void BALL::UCK::printUCK

(

std::ostream &

outstr

)

---

Member Data Documentation

Size BALL::UCK::depth_ [private]

Definition at line 96 of file UCK.h.

String BALL::UCK::formula_ [private]

Definition at line 97 of file UCK.h.

String BALL::UCK::id_ [private]

Definition at line 99 of file UCK.h.

String BALL::UCK::uck_str_ [private]

Definition at line 98 of file UCK.h.

float BALL::UCK::weight_ [private]

Definition at line 100 of file UCK.h.