#include <LogSCalculator.hpp>

Public Member Functions
	LogSCalculator ()
	Constructs the `LogSCalculator` instance. More...

	LogSCalculator (const Chem::MolecularGraph &molgraph)
	Constructs the `LogSCalculator` instance and calculates the \( \log S \) of the molecular graph molgraph. More...

double	calculate (const Chem::MolecularGraph &molgraph)
	Calculates the \( \log S \) of the molecular graph molgraph. More...

double	getResult () const
	Returns the result of the last \( \log S \) calculation. More...

const Math::DVector &	getFeatureVector () const
	Returns the feature count vector of the last \( \log S \) calculation. More...

Static Public Attributes
static constexpr std::size_t	FEATURE_VECTOR_SIZE = 79
	Specifies the number of different features used by the \( \log S \) model. More...

Detailed Description

LogSCalculator.

See also: [LOGS]

Constructor & Destructor Documentation

◆ LogSCalculator() [1/2]

CDPL::MolProp::LogSCalculator::LogSCalculator ( )

Constructs the LogSCalculator instance.

◆ LogSCalculator() [2/2]

CDPL::MolProp::LogSCalculator::LogSCalculator ( const Chem::MolecularGraph & molgraph )

Constructs the LogSCalculator instance and calculates the \( \log S \) of the molecular graph molgraph.

The calculated \( \log S \) can be retrieved by a call to getResult().

Parameters

molgraph The molecular graph for which to calculate the \( \log S \).

Member Function Documentation

◆ calculate()

double CDPL::MolProp::LogSCalculator::calculate ( const Chem::MolecularGraph & molgraph )

Calculates the \( \log S \) of the molecular graph molgraph.

Parameters

molgraph The molecular graph for which to calculate the \( \log S \).

Returns: The calculated \( \log S \) of the molecular graph molgraph.

◆ getResult()

double CDPL::MolProp::LogSCalculator::getResult ( ) const

Returns the result of the last \( \log S \) calculation.

Returns: The result of the last \( \log S \) calculation, or zero if a calculation has not yet been performed.

◆ getFeatureVector()

const Math::DVector& CDPL::MolProp::LogSCalculator::getFeatureVector ( ) const

Returns the feature count vector of the last \( \log S \) calculation.

The occurrence count of a particular structural feature can be retrieved from the returned vector via its feature index. The feature index correspond to the numerical identifier of the feature's definition in the original publication [LOGS].

Returns: The feature count vector of the last \( \log S \) calculation.

Note: The returned feature vector is of size LogSCalculator::FEATURE_VECTOR_SIZE.

Member Data Documentation

◆ FEATURE_VECTOR_SIZE

constexpr std::size_t CDPL::MolProp::LogSCalculator::FEATURE_VECTOR_SIZE = 79

staticconstexpr

Specifies the number of different features used by the \( \log S \) model.

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

LogSCalculator.hpp

Public Member Functions

Static Public Attributes