CDPL::Chem::CIPPriorityCalculator Class Reference

CIPPriorityCalculator. More...

#include <CIPPriorityCalculator.hpp>

Public Member Functions
	CIPPriorityCalculator ()
	Constructs the CIPPriorityCalculator instance. More...
	CIPPriorityCalculator (const MolecularGraph &molgraph, Util::STArray &priorities)
	Constructs the CIPPriorityCalculator instance and calculates the topological CIP priorities of the atoms in the molecular graph molgraph. More...
void	calculate (const MolecularGraph &molgraph, Util::STArray &priorities)
	Calculates the topological CIP priorities of the atoms in the molecular graph molgraph. More...

Detailed Description

CIPPriorityCalculator.

See also

[TCIP]

Constructor & Destructor Documentation

CIPPriorityCalculator() [1/2]

CDPL::Chem::CIPPriorityCalculator::CIPPriorityCalculator

(

)

Constructs the CIPPriorityCalculator instance.

CIPPriorityCalculator() [2/2]

CDPL::Chem::CIPPriorityCalculator::CIPPriorityCalculator	(	const MolecularGraph &	molgraph,
		Util::STArray &	priorities
	)

Constructs the CIPPriorityCalculator instance and calculates the topological CIP priorities of the atoms in the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to calculate the CIP priorities.
priorities	An array containing the calculated CIP priorities. The CIP priorities are stored in the same order as the atoms appear in the atom list of the molecular graph (i.e. the CIP priority of an atom is accessible via its index).

Member Function Documentation

calculate()

void CDPL::Chem::CIPPriorityCalculator::calculate	(	const MolecularGraph &	molgraph,
		Util::STArray &	priorities
	)

Calculates the topological CIP priorities of the atoms in the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to calculate the CIP priorities.
priorities	An array containing the calculated CIP priorities. The CIP priorities are stored in the same order as the atoms appear in the atom list of the molecular graph (i.e. the CIP priority of an atom is accessible via its index).

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The documentation for this class was generated from the following file:

• CIPPriorityCalculator.hpp