CDPL::Chem::CIPPriorityCalculator Class Reference

Computes a topological approximation of CIP (Cahn-Ingold-Prelog) priorities for the atoms of a molecular graph. 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...
	CIPPriorityCalculator (const CIPPriorityCalculator &)=delete
CIPPriorityCalculator &	operator= (const CIPPriorityCalculator &)=delete
void	calculate (const MolecularGraph &molgraph, Util::STArray &priorities)
	Calculates the topological CIP priorities of the atoms in the molecular graph molgraph. More...

Detailed Description

Computes a topological approximation of CIP (Cahn-Ingold-Prelog) priorities for the atoms of a molecular graph.

The calculator performs an iterative refinement of per-atom priority labels that follows the topological subset of the CIP rules (atomic number, then constitutional environment); it does not resolve full stereochemical CIP rank but provides a robust input ordering for downstream stereodescriptor assignment.

See also

[TCIP]

Constructor & Destructor Documentation

CIPPriorityCalculator() [1/3]

CDPL::Chem::CIPPriorityCalculator::CIPPriorityCalculator

(

)

Constructs the CIPPriorityCalculator instance.

CIPPriorityCalculator() [2/3]

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).

CIPPriorityCalculator() [3/3]

CDPL::Chem::CIPPriorityCalculator::CIPPriorityCalculator ( const CIPPriorityCalculator &  )

delete

Member Function Documentation

operator=()

CIPPriorityCalculator& CDPL::Chem::CIPPriorityCalculator::operator= ( const CIPPriorityCalculator &  )

delete

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