CDPL.Chem.SubstructureHistogramCalculator Class Reference

SubstructureHistogramCalculator. More...

Inheritance diagram for CDPL.Chem.SubstructureHistogramCalculator:

Classes
class	Pattern

Public Member Functions
None	__init__ ()
	Initializes the SubstructureHistogramCalculator instance.
None	__init__ (SubstructureHistogramCalculator calc)
	Initializes a copy of the SubstructureHistogramCalculator instance calc. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	addPattern (MolecularGraph structure, int id=0, int priority=0, bool all_matches=True, bool unique_matches=True)
None	addPattern (Pattern ptn)
Pattern	getPattern (int idx)
None	removePattern (int idx)
None	clear ()
int	getNumPatterns ()
None	calculate (MolecularGraph molgraph, object histo)
SubstructureHistogramCalculator	assign (SubstructureHistogramCalculator calc)
	Replaces the current state of self with a copy of the state of the SubstructureHistogramCalculator instance calc. More...

Properties
	objectID = property(getObjectID)
	numPatterns = property(getNumPatterns)

Detailed Description

SubstructureHistogramCalculator.

Constructor & Destructor Documentation

__init__()

None CDPL.Chem.SubstructureHistogramCalculator.__init__

(

SubstructureHistogramCalculator

calc

)

Initializes a copy of the SubstructureHistogramCalculator instance calc.

Parameters

calc	The SubstructureHistogramCalculator instance to copy.

Member Function Documentation

getObjectID()

int CDPL.Chem.SubstructureHistogramCalculator.getObjectID

(

)

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

Different Python SubstructureHistogramCalculator 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 SubstructureHistogramCalculator 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.

addPattern() [1/2]

None CDPL.Chem.SubstructureHistogramCalculator.addPattern	(	MolecularGraph	structure,
		int	id = 0,
		int	priority = 0,
		bool	all_matches = True,
		bool	unique_matches = True
	)

Parameters

structure
id
priority
all_matches
unique_matches

addPattern() [2/2]

None CDPL.Chem.SubstructureHistogramCalculator.addPattern

(

Pattern

ptn

)

Parameters

ptn

getPattern()

Pattern CDPL.Chem.SubstructureHistogramCalculator.getPattern

(

int

idx

)

Parameters

idx

Returns

removePattern()

None CDPL.Chem.SubstructureHistogramCalculator.removePattern

(

int

idx

)

Parameters

idx

getNumPatterns()

int CDPL.Chem.SubstructureHistogramCalculator.getNumPatterns

(

)

Returns

calculate()

None CDPL.Chem.SubstructureHistogramCalculator.calculate	(	MolecularGraph	molgraph,
		object	histo
	)

Parameters

molgraph
histo

assign()

SubstructureHistogramCalculator CDPL.Chem.SubstructureHistogramCalculator.assign

(

SubstructureHistogramCalculator

calc

)

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

Parameters

calc	The SubstructureHistogramCalculator instance to copy.

Returns

self