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Public Member Functions | List of all members
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 StringgetFormula () const
 
const StringgetUCK () const
 
const StringgetId () 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)