CDPL.MolProp.XLogPCalculator Class Reference

XLogPCalculator. More...

Inheritance diagram for CDPL.MolProp.XLogPCalculator:

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

Static Public Attributes
int	FEATURE_VECTOR_SIZE = 101
	Specifies the number of different structural features used by the \( \log P \) model.

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

Detailed Description

XLogPCalculator.

See also

[XLOGP]

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.MolProp.XLogPCalculator.__init__

(

XLogPCalculator

calc

)

Initializes a copy of the XLogPCalculator instance calc.

Parameters

calc	The XLogPCalculator instance to copy.

__init__() [2/2]

None CDPL.MolProp.XLogPCalculator.__init__

(

Chem.MolecularGraph

molgraph

)

Constructs the LogSCalculator 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

getObjectID()

int CDPL.MolProp.XLogPCalculator.getObjectID

(

)

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

Different Python XLogPCalculator 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 XLogPCalculator 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()

XLogPCalculator CDPL.MolProp.XLogPCalculator.assign

(

XLogPCalculator

calc

)

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

Parameters

calc	The XLogPCalculator instance to copy.

Returns

self

calculate()

float CDPL.MolProp.XLogPCalculator.calculate

(

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()

float CDPL.MolProp.XLogPCalculator.getResult

(

)

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()

Math.DVector CDPL.MolProp.XLogPCalculator.getFeatureVector

(

)

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()

Math.DVector CDPL.MolProp.XLogPCalculator.getAtomContributions

(

)

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()