CDPL::MolProp::XLogPCalculator Class Reference

Calculation of the octanol/water partition coefficient ( \( \log P \)) of molecular graphs using the atom-additive method of Wang, Gao and Lai. More...

#include <XLogPCalculator.hpp>

Public Member Functions
	XLogPCalculator ()
	Constructs the XLogPCalculator instance. More...
	XLogPCalculator (const Chem::MolecularGraph &molgraph)
	Constructs the XLogPCalculator instance and calculates the \( \log P \) of the molecular graph molgraph. More...
double	calculate (const Chem::MolecularGraph &molgraph)
	Calculates the \( \log P \) of the molecular graph molgraph. More...
double	getResult () const
	Returns the result of the last \( \log P \) calculation. More...
const Math::DVector &	getFeatureVector () const
	Returns the feature count vector of the last \( \log P \) calculation. More...
const Math::DVector &	getAtomContributions () const
	Returns the contribution of each atom the total obtained by the last \( \log P \) calculation. More...

Static Public Attributes
static constexpr std::size_t	FEATURE_VECTOR_SIZE = 101
	Specifies the number of different structural features used by the \( \log P \) model. More...

Detailed Description

Calculation of the octanol/water partition coefficient ( \( \log P \)) of molecular graphs using the atom-additive method of Wang, Gao and Lai.

The model uses 90 atomic feature types plus 11 correction-factor features (101 features in total), combined linearly into a single \( \log P \) value.

See also

[XLOGP]

Constructor & Destructor Documentation

XLogPCalculator() [1/2]

CDPL::MolProp::XLogPCalculator::XLogPCalculator

(

)

Constructs the XLogPCalculator instance.

XLogPCalculator() [2/2]

CDPL::MolProp::XLogPCalculator::XLogPCalculator

(

const Chem::MolecularGraph &

molgraph

)

Constructs the XLogPCalculator instance and calculates the \( \log P \) of the molecular graph molgraph.

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

Parameters

molgraph

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

Member Function Documentation

calculate()

double CDPL::MolProp::XLogPCalculator::calculate

(

const Chem::MolecularGraph &

molgraph

)

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

Parameters

molgraph

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

Returns

The calculated \( \log P \) of the molecular graph molgraph.

getResult()

double CDPL::MolProp::XLogPCalculator::getResult

(

)

const

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

Returns

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

getFeatureVector()

const Math::DVector& CDPL::MolProp::XLogPCalculator::getFeatureVector

(

)

const

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

The occurrence count of a particular structural feature (atom type or correction factor feature) can be retrieved from the returned vector via its feature index. For atom type related features, the feature index correspond to the numerical identifier of the atom type in the original publication [XLOGP] minus 1. The feature indices of the various correction factors start at index 90 and are ordered according to their definition in the paper.

Returns

The feature count vector of the last \( \log P \) calculation.

Note

The returned feature vector is of size XLogPCalculator::FEATURE_VECTOR_SIZE.

getAtomContributions()

const Math::DVector& CDPL::MolProp::XLogPCalculator::getAtomContributions

(

)

const

Returns the contribution of each atom the total obtained by the last \( \log P \) calculation.

Returns

The contribution of each atom the total \( \log P \).

Note

The sum of the atom contributions does not necessarily equal the calculated molecule \( \log P \) and might be lower!

See also

XLogPCalculator::calculate()

Member Data Documentation

FEATURE_VECTOR_SIZE

constexpr std::size_t CDPL::MolProp::XLogPCalculator::FEATURE_VECTOR_SIZE = 101

staticconstexpr

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

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

• XLogPCalculator.hpp