CDPL.MolProp.TPSACalculator Class Reference

Calculation of the topological polar surface area (TPSA) of molecular graphs based on fragment contributions. More...

Inheritance diagram for CDPL.MolProp.TPSACalculator:

Public Member Functions
None	__init__ ()
	Constructs the TPSACalculator instance.
None	__init__ (TPSACalculator calc)
	Initializes a copy of the TPSACalculator instance calc. More...
None	__init__ (Chem.MolecularGraph molgraph)
	Constructs the TPSACalculator instance and calculates the TPSA of the molecular graph molgraph. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
TPSACalculator	assign (TPSACalculator calc)
	Replaces the current state of self with a copy of the state of the TPSACalculator instance calc. More...
float	calculate (Chem.MolecularGraph molgraph)
	Calculates the TPSA of the molecular graph molgraph. More...
float	getResult ()
	Returns the result of the last TPSA calculation. More...

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

Detailed Description

Calculation of the topological polar surface area (TPSA) of molecular graphs based on fragment contributions.

The TPSA is computed from precomputed contributions of polar fragments matched against the molecular graph as described by Ertl, Rohde and Selzer.

See also

[TPSA]

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.MolProp.TPSACalculator.__init__

(

TPSACalculator

calc

)

Initializes a copy of the TPSACalculator instance calc.

Parameters

calc	The TPSACalculator instance to copy.

__init__() [2/2]

None CDPL.MolProp.TPSACalculator.__init__

(

Chem.MolecularGraph

molgraph

)

Constructs the TPSACalculator instance and calculates the TPSA of the molecular graph molgraph.

The calculated TPSA can be retrieved by a call to getResult().

Parameters

molgraph

The molecular graph for which to calculate the TPSA.

Member Function Documentation

getObjectID()

int CDPL.MolProp.TPSACalculator.getObjectID

(

)

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

Different Python TPSACalculator 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 TPSACalculator 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()

TPSACalculator CDPL.MolProp.TPSACalculator.assign

(

TPSACalculator

calc

)

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

Parameters

calc	The TPSACalculator instance to copy.

Returns

self

calculate()

float CDPL.MolProp.TPSACalculator.calculate

(

Chem.MolecularGraph

molgraph

)

Calculates the TPSA of the molecular graph molgraph.

Parameters

molgraph

The molecular graph for which to calculate the TPSA.

Returns

The calculated TPSA of the molecular graph molgraph.

getResult()

float CDPL.MolProp.TPSACalculator.getResult

(

)

Returns the result of the last TPSA calculation.

Returns

The result of the last TPSA calculation, or zero if a calculation has not yet been performed.