CDPL.MolProp.LogSCalculator Class Reference

LogSCalculator. More...

Inheritance diagram for CDPL.MolProp.LogSCalculator:

Public Member Functions
None	__init__ ()
	Constructs the LogSCalculator instance.
None	__init__ (LogSCalculator calc)
	Initializes a copy of the LogSCalculator instance calc. More...
None	__init__ (Chem.MolecularGraph molgraph)
	Constructs the LogSCalculator instance and calculates the \( \log S \) of the molecular graph molgraph. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
LogSCalculator	assign (LogSCalculator calc)
	Replaces the current state of self with a copy of the state of the LogSCalculator instance calc. More...
float	calculate (Chem.MolecularGraph molgraph)
	Calculates the \( \log S \) of the molecular graph molgraph. More...
float	getResult ()
	Returns the result of the last \( \log S \) calculation. More...
Math.DVector	getFeatureVector ()
	Returns the feature count vector of the last \( \log S \) calculation. More...

Static Public Attributes
int	FEATURE_VECTOR_SIZE = 79
	Specifies the number of different features used by the \( \log S \) model.

Properties
	objectID = property(getObjectID)
	result = property(getResult)

Detailed Description

LogSCalculator.

See also

[LOGS]

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.MolProp.LogSCalculator.__init__

(

LogSCalculator

calc

)

Initializes a copy of the LogSCalculator instance calc.

Parameters

calc	The LogSCalculator instance to copy.

__init__() [2/2]

None CDPL.MolProp.LogSCalculator.__init__

(

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

getObjectID()

int CDPL.MolProp.LogSCalculator.getObjectID

(

)

Returns the numeric identifier (ID) of the wrapped C++ class instance.

Different Python LogSCalculator instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two LogSCalculator instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().

Returns

The numeric ID of the internally referenced C++ class instance.

assign()

LogSCalculator CDPL.MolProp.LogSCalculator.assign

(

LogSCalculator

calc

)

Replaces the current state of self with a copy of the state of the LogSCalculator instance calc.

Parameters

calc	The LogSCalculator instance to copy.

Returns

self

calculate()

float CDPL.MolProp.LogSCalculator.calculate

(

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()

float CDPL.MolProp.LogSCalculator.getResult

(

)

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()

Math.DVector CDPL.MolProp.LogSCalculator.getFeatureVector

(

)

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.