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 (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.