CDPL::MolProp::LogSCalculator Class Reference

Calculation of the aqueous solubility ( \( \log S \)) of molecular graphs using the atom-contribution method of Hou, Xia, Zhang and Xu [LOGS]. More...

#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

Calculation of the aqueous solubility ( \( \log S \)) of molecular graphs using the atom-contribution method of Hou, Xia, Zhang and Xu [LOGS].

\( \log S \) denotes the decadic logarithm of the molar aqueous solubility of a compound. The model sums the contributions of 79 structural atom feature types into a single \( \log S \) value.

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.

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

• LogSCalculator.hpp