Chemical Data Processing Library C++ API - Version 1.1.1
Public Member Functions | Static Public Attributes | List of all members
CDPL::MolProp::LogSCalculator Class Reference

LogSCalculator. 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::DVectorgetFeatureVector () 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
molgraphThe 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
molgraphThe 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: