BALL
1.4.79
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#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 () |
Unique Chemical Key. Implements the UCK algorithm for computing a unique key for a given chemical structure.
typedef std::vector<std::pair<Size, Size> > BALL::UCK::PairVector |
typedef std::vector<std::vector<Size> > BALL::UCK::SizeVector |
BALL::UCK::UCK | ( | ) |
BALL::UCK::UCK | ( | UCK & | uck | ) |
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virtual |
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 | ) |