Molecule energy ala Jankowski et al. More...

#include <EC_MoleculeDecomposition.hh>

Inheritance diagram for ggl::chem::EC_MoleculeDecomposition:

Public Member Functions
	EC_MoleculeDecomposition ()
	construction More...

	EC_MoleculeDecomposition (const EC_MoleculeDecomposition &toCopy)

virtual double	getEnergy (const Molecule &mol) const

virtual EC_MoleculeDecomposition &	operator= (const EC_MoleculeDecomposition &toCopy)

virtual	~EC_MoleculeDecomposition ()
	destruction More...

Protected Attributes
MoleculeDecomposition *	decompositionHandler
	the molecule decomposition handler used More...

sgm::GraphMatching *	fullMatcher
	the graph isomorphism matcher needed for the decomposition More...

sgm::SubGraphMatching *	subMatcher
	the subgraph mono-morphism matcher needed for the decomposition More...

Detailed Description

An energy calculator implementation based on the molecule decomposition approach introduced by Jankowski et al. (2008) (see ggl::chem::MoleculeDecomposition)

Definition at line 19 of file EC_MoleculeDecomposition.hh.

Constructor & Destructor Documentation

ggl::chem::EC_MoleculeDecomposition::EC_MoleculeDecomposition ( )

ggl::chem::EC_MoleculeDecomposition::EC_MoleculeDecomposition ( const EC_MoleculeDecomposition & toCopy )

copy construction

Parameters

toCopy the instance to make this a copy of

virtual ggl::chem::EC_MoleculeDecomposition::~EC_MoleculeDecomposition ( )

virtual

Member Function Documentation

virtual double ggl::chem::EC_MoleculeDecomposition::getEnergy ( const Molecule & mol ) const

virtual

Computes the energy estimate in "kcal/mol" of a given molecule based of a decomposition of the molecule graph into components and a summation over all component contributions.

Parameters