CDPL::MolProp::TPSACalculator Class Reference

Calculation of the topological polar surface area (TPSA) of molecular graphs based on fragment contributions. More...

#include <TPSACalculator.hpp>

Public Member Functions
	TPSACalculator ()
	Constructs the TPSACalculator instance. More...
	TPSACalculator (const Chem::MolecularGraph &molgraph)
	Constructs the TPSACalculator instance and calculates the TPSA of the molecular graph molgraph. More...
double	calculate (const Chem::MolecularGraph &molgraph)
	Calculates the TPSA of the molecular graph molgraph. More...
double	getResult () const
	Returns the result of the last TPSA calculation. More...

Detailed Description

Calculation of the topological polar surface area (TPSA) of molecular graphs based on fragment contributions.

The TPSA is computed from precomputed contributions of polar fragments matched against the molecular graph as described by Ertl, Rohde and Selzer.

See also

[TPSA]

Constructor & Destructor Documentation

TPSACalculator() [1/2]

CDPL::MolProp::TPSACalculator::TPSACalculator

(

)

Constructs the TPSACalculator instance.

TPSACalculator() [2/2]

CDPL::MolProp::TPSACalculator::TPSACalculator

(

const Chem::MolecularGraph &

molgraph

)

Constructs the TPSACalculator instance and calculates the TPSA of the molecular graph molgraph.

The calculated TPSA can be retrieved by a call to getResult().

Parameters

molgraph

The molecular graph for which to calculate the TPSA.

Member Function Documentation

calculate()

double CDPL::MolProp::TPSACalculator::calculate

(

const Chem::MolecularGraph &

molgraph

)

Calculates the TPSA of the molecular graph molgraph.

Parameters

molgraph

The molecular graph for which to calculate the TPSA.

Returns

The calculated TPSA of the molecular graph molgraph.

getResult()

double CDPL::MolProp::TPSACalculator::getResult

(

)

const

Returns the result of the last TPSA calculation.

Returns

The result of the last TPSA calculation, or zero if a calculation has not yet been performed.

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

• TPSACalculator.hpp