CDPL.Descr.PubChemFingerprintGenerator Class Reference

Generation of 881 bit PubChem fingerprints. More...

Inheritance diagram for CDPL.Descr.PubChemFingerprintGenerator:

Public Member Functions
None	__init__ ()
	Constructs the PubChemFingerprintGenerator instance.
None	__init__ (Chem.MolecularGraph molgraph, Util.BitSet fp)
	Constructs the PubChemFingerprintGenerator instance and generates the fingerprint of the molecular graph molgraph. More...
None	__init__ (PubChemFingerprintGenerator gen)
	Initializes a copy of the PubChemFingerprintGenerator instance gen. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
PubChemFingerprintGenerator	assign (PubChemFingerprintGenerator gen)
	Replaces the current state of self with a copy of the state of the PubChemFingerprintGenerator instance gen. More...
None	generate (Chem.MolecularGraph molgraph, Util.BitSet fp)
	Generates the fingerprint of the molecular graph molgraph. More...

Static Public Attributes
int	NUM_BITS = 881

Properties
	objectID = property(getObjectID)

Detailed Description

Generation of 881 bit PubChem fingerprints.

Since

1.2

See also

[PCDS]

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.Descr.PubChemFingerprintGenerator.__init__	(	Chem.MolecularGraph	molgraph,
		Util.BitSet	fp
	)

Constructs the PubChemFingerprintGenerator instance and generates the fingerprint of the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to generate the fingerprint.
fp	The generated fingerprint.

__init__() [2/2]

None CDPL.Descr.PubChemFingerprintGenerator.__init__

(

PubChemFingerprintGenerator

gen

)

Initializes a copy of the PubChemFingerprintGenerator instance gen.

Parameters

gen	The PubChemFingerprintGenerator instance to copy.

Member Function Documentation

getObjectID()

int CDPL.Descr.PubChemFingerprintGenerator.getObjectID

(

)

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

Different Python PubChemFingerprintGenerator 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 PubChemFingerprintGenerator 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()

PubChemFingerprintGenerator CDPL.Descr.PubChemFingerprintGenerator.assign

(

PubChemFingerprintGenerator

gen

)

Replaces the current state of self with a copy of the state of the PubChemFingerprintGenerator instance gen.

Parameters

gen	The PubChemFingerprintGenerator instance to copy.

Returns

self

generate()

None CDPL.Descr.PubChemFingerprintGenerator.generate	(	Chem.MolecularGraph	molgraph,
		Util.BitSet	fp
	)

Generates the fingerprint of the molecular graph molgraph.

Parameters

molgraph	The molecular graph for which to generate the fingerprint.
fp	The generated fingerprint.