CDPL.MolProp.PEOESigmaChargeCalculator Class Reference

PEOESigmaChargeCalculator. More...

Inheritance diagram for CDPL.MolProp.PEOESigmaChargeCalculator:

Public Member Functions
None	__init__ ()
	Constructs the PEOESigmaChargeCalculator instance.
None	__init__ (Chem.MolecularGraph molgraph)
	Constructs the PEOESigmaChargeCalculator instance and calculates the sigma charges and electronegativities of the atoms in the molecular graph molgraph by the PEOE method. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	setNumIterations (int num_iter)
	Allows to specify the number of charge shifting iterations that have to be performed. More...
None	setDampingFactor (float factor)
	Allows to specify the applied damping factor. More...
int	getNumIterations ()
	Returns the number of performed charge shifting iterations. More...
float	getDampingFactor ()
	Returns the applied damping factor. More...
None	calculate (Chem.MolecularGraph molgraph)
	Calculates the sigma charges and electronegativities of the atoms in the molecular graph molgraph by the PEOE method. More...
float	getCharge (int idx)
	Returns the calculated sigma charge of the atom with index idx. More...
float	getElectronegativity (int idx)
	Returns the calculated sigma electronegativity of the atom with index idx. More...

Static Public Attributes
int	DEF_NUM_ITERATIONS = 20
float	DEF_DAMPING_FACTOR = 0.48

Properties
	objectID = property(getObjectID)
	numIterations = property(getNumIterations, setNumIterations)
	dampingFactor = property(getDampingFactor, setDampingFactor)

Detailed Description

PEOESigmaChargeCalculator.

See also

[PEOE]

Constructor & Destructor Documentation

__init__()

None CDPL.MolProp.PEOESigmaChargeCalculator.__init__

(

Chem.MolecularGraph

molgraph

)

Constructs the PEOESigmaChargeCalculator instance and calculates the sigma charges and electronegativities of the atoms in the molecular graph molgraph by the PEOE method.

Parameters

molgraph

The molecular graph for which to perform the calculations.

Member Function Documentation

getObjectID()

int CDPL.MolProp.PEOESigmaChargeCalculator.getObjectID

(

)

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

Different Python PEOESigmaChargeCalculator 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 PEOESigmaChargeCalculator 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.

setNumIterations()

None CDPL.MolProp.PEOESigmaChargeCalculator.setNumIterations

(

int

num_iter

)

Allows to specify the number of charge shifting iterations that have to be performed.

Parameters

num_iter

The number of iterations to perform.

Note

By default, PEOESigmaChargeCalculator.DEF_NUM_ITERATIONS iterations are performed.

setDampingFactor()

None CDPL.MolProp.PEOESigmaChargeCalculator.setDampingFactor

(

float

factor

)

Allows to specify the applied damping factor.

Parameters

factor

The damping factor to apply.

Note

The default damping factor is specified by the constant PEOESigmaChargeCalculator.DEF_DAMPING_FACTOR.

getNumIterations()

int CDPL.MolProp.PEOESigmaChargeCalculator.getNumIterations

(

)

Returns the number of performed charge shifting iterations.

Returns

The number of performed iterations.

getDampingFactor()

float CDPL.MolProp.PEOESigmaChargeCalculator.getDampingFactor

(

)

Returns the applied damping factor.

Returns

The applied damping factor.

calculate()

None CDPL.MolProp.PEOESigmaChargeCalculator.calculate

(

Chem.MolecularGraph

molgraph

)

Calculates the sigma charges and electronegativities of the atoms in the molecular graph molgraph by the PEOE method.

Parameters

molgraph

The molecular graph for which to perform the calculations.

getCharge()

float CDPL.MolProp.PEOESigmaChargeCalculator.getCharge

(

int

idx

)

Returns the calculated sigma charge of the atom with index idx.

Parameters

idx	The index of the atom for which to return the charge.

Exceptions

Base.IndexError

If idx is not in the range [0, NA - 1] where NA is the number of atoms of the molecular graph for which the calculations have been performed.

getElectronegativity()

float CDPL.MolProp.PEOESigmaChargeCalculator.getElectronegativity

(

int

idx

)

Returns the calculated sigma electronegativity of the atom with index idx.

Parameters

idx	The index of the atom for which to return the electronegativity.

Exceptions

Base.IndexError

If idx is not in the range [0, NA - 1] where NA is the number of atoms of the molecular graph for which the calculations have been performed.