CDPL.MolProp.AtomHydrophobicityCalculator Class Reference

Implements Greene's algorithm [CATA] for the calculation of atom hydrophobicities. More...

Inheritance diagram for CDPL.MolProp.AtomHydrophobicityCalculator:

Public Member Functions
None	__init__ ()
	Constructs the AtomHydrophobicityCalculator instance.
None	__init__ (AtomHydrophobicityCalculator calc)
	Initializes a copy of the AtomHydrophobicityCalculator instance calc. More...
None	__init__ (Chem.MolecularGraph molgraph, Util.DArray hyd_table)
	Perceives the hydrophobicities of the atoms in the molecular graph a\ molgraph. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
AtomHydrophobicityCalculator	assign (AtomHydrophobicityCalculator calc)
	Replaces the current state of self with a copy of the state of the AtomHydrophobicityCalculator instance calc. More...
None	calculate (Chem.MolecularGraph molgraph, Util.DArray hyd_table)
	Perceives the hydrophobicities of the atoms in the molecular graph a\ molgraph. More...

Properties
	objectID = property(getObjectID)

Detailed Description

Implements Greene's algorithm [CATA] for the calculation of atom hydrophobicities.

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.MolProp.AtomHydrophobicityCalculator.__init__

(

AtomHydrophobicityCalculator

calc

)

Initializes a copy of the AtomHydrophobicityCalculator instance calc.

Parameters

calc	The AtomHydrophobicityCalculator instance to copy.

__init__() [2/2]

None CDPL.MolProp.AtomHydrophobicityCalculator.__init__	(	Chem.MolecularGraph	molgraph,
		Util.DArray	hyd_table
	)

Perceives the hydrophobicities of the atoms in the molecular graph a\ molgraph.

Parameters

molgraph	The molecular graph for which to perceive the atom hydrophobicities.
hyd_table	The output vector where to store the atom hydrophobicities.

Member Function Documentation

getObjectID()

int CDPL.MolProp.AtomHydrophobicityCalculator.getObjectID

(

)

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

Different Python AtomHydrophobicityCalculator 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 AtomHydrophobicityCalculator 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()

AtomHydrophobicityCalculator CDPL.MolProp.AtomHydrophobicityCalculator.assign

(

AtomHydrophobicityCalculator

calc

)

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

Parameters

calc	The AtomHydrophobicityCalculator instance to copy.

Returns

self

calculate()

None CDPL.MolProp.AtomHydrophobicityCalculator.calculate	(	Chem.MolecularGraph	molgraph,
		Util.DArray	hyd_table
	)

Perceives the hydrophobicities of the atoms in the molecular graph a\ molgraph.

Parameters

molgraph	The molecular graph for which to perceive the atom hydrophobicities.
hyd_table	The output vector where to store the atom hydrophobicities.