Inheritance diagram for CDPL.Descr.PathFingerprintGenerator:

Classes
class	DefAtomDescriptorFunctor
	The default functor for the generation of atom descriptors. More...

class	DefBondDescriptorFunctor
	The default functor for the generation of bond descriptors. More...

Public Member Functions
None	__init__ ()
	Constructs the `PathFingerprintGenerator` instance.

None	__init__ (Chem.MolecularGraph molgraph, Util.BitSet fp)
	Constructs the `PathFingerprintGenerator` instance and generates the fingerprint of the molecular graph molgraph. More...

None	__init__ (PathFingerprintGenerator gen)
	Initializes a copy of the PathFingerprintGenerator instance gen. More...

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

PathFingerprintGenerator	assign (PathFingerprintGenerator gen)
	Replaces the current state of self with a copy of the state of the PathFingerprintGenerator instance gen. More...

None	setAtomDescriptorFunction (Chem.SizeTypeAtomFunctor func)
	Allows to specify a custom function for the generation of atom descriptors. More...

None	setBondDescriptorFunction (Chem.UInt64BondFunctor func)
	Allows to specify a custom function for the generation of bond descriptors. More...

None	setMinPathLength (int min_length)
	Allows to specify the minimum length a path must have to contribute to the generated fingerprint. More...

None	setMaxPathLength (int max_length)
	Allows to specify the maximum considered path length. More...

None	setNumBits (int num_bits)
	Allows to specify the desired fingerprint size. More...

int	getMinPathLength ()
	Returns the minimum length a path must have to contribute to the generated fingerprint. More...

int	getMaxPathLength ()
	Returns the maximum considered path length. More...

int	getNumBits ()
	Returns the size of the generated fingerprints. More...

None	generate (Chem.MolecularGraph molgraph, Util.BitSet fp)
	Generates the fingerprint of the molecular graph molgraph. More...

Static Public Attributes
int	DEF_ATOM_PROPERTY_FLAGS = 142
	Specifies the default set of atomic properties considered in the generation of atom descriptors by PathFingerprintGenerator.DefAtomDescriptorFunction.

int	DEF_BOND_PROPERTY_FLAGS = 14
	Specifies the default set of bond properties considered in the generation of bond descriptors by PathFingerprintGenerator.DefBondDescriptorFunction.

Properties
	objectID = property(getObjectID)

	minPathLength = property(getMinPathLength, setMinPathLength)

	maxPathLength = property(getMaxPathLength, setMaxPathLength)

	numBits = property(getNumBits, setNumBits)

Detailed Description

PathFingerprintGenerator.

See also: [DTPFP]

Constructor & Destructor Documentation

◆ init() [1/2]

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

Constructs the PathFingerprintGenerator 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.PathFingerprintGenerator.__init__ ( PathFingerprintGenerator gen )

Initializes a copy of the PathFingerprintGenerator instance gen.

Parameters

gen	The PathFingerprintGenerator instance to copy.

Member Function Documentation

◆ getObjectID()

int CDPL.Descr.PathFingerprintGenerator.getObjectID ( )

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

Different Python PathFingerprintGenerator 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 PathFingerprintGenerator 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()

PathFingerprintGenerator CDPL.Descr.PathFingerprintGenerator.assign ( PathFingerprintGenerator gen )

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

Parameters

gen	The PathFingerprintGenerator instance to copy.

Returns: self

◆ setAtomDescriptorFunction()

None CDPL.Descr.PathFingerprintGenerator.setAtomDescriptorFunction ( Chem.SizeTypeAtomFunctor func )

Allows to specify a custom function for the generation of atom descriptors.

Parameters

func	A PathFingerprintGenerator.AtomDescriptorFunction instance that wraps the target function.

Note: By default, atom descriptors are generated by PathFingerprintGenerator.DefAtomDescriptorFunctor.

◆ setBondDescriptorFunction()

None CDPL.Descr.PathFingerprintGenerator.setBondDescriptorFunction ( Chem.UInt64BondFunctor func )

Allows to specify a custom function for the generation of bond descriptors.

Parameters

func	A PathFingerprintGenerator.BondDescriptorFunction instance that wraps the target function.

Note: By default, bond descriptors are generated by PathFingerprintGenerator.DefBondDescriptorFunctor.

◆ setMinPathLength()

None CDPL.Descr.PathFingerprintGenerator.setMinPathLength ( int min_length )

Allows to specify the minimum length a path must have to contribute to the generated fingerprint.

Any path whose length (in number of bonds) is lower than the specified minimum length will not be represented by a corresponding bit in the generated fingerprint.

Parameters

min_length The minimum path length in number of bonds.

Note: By default, the minimum path length is set to 0.

◆ setMaxPathLength()

None CDPL.Descr.PathFingerprintGenerator.setMaxPathLength ( int max_length )

Allows to specify the maximum considered path length.

Any path whose length (in number of bonds) is greater than the specified maximum length will not be represented by a corresponding bit in the generated fingerprint.

Parameters

max_length The maximum path length in number of bonds.

Note: By default, the maximum considered path length is 5.

◆ setNumBits()

None CDPL.Descr.PathFingerprintGenerator.setNumBits ( int num_bits )

Allows to specify the desired fingerprint size.

Parameters

num_bits The desired fingerprint size in number of bits.

Note: By default, the generated fingerprints are 1024 bits wide.

◆ getMinPathLength()

int CDPL.Descr.PathFingerprintGenerator.getMinPathLength ( )

Returns the minimum length a path must have to contribute to the generated fingerprint.

Returns: The minimum path length in number of bonds.

See also: setMinPathLength()

◆ getMaxPathLength()

int CDPL.Descr.PathFingerprintGenerator.getMaxPathLength ( )

Returns the maximum considered path length.

Returns: The maximum path length in number of bonds.

See also: setMaxPathLength()

◆ getNumBits()

int CDPL.Descr.PathFingerprintGenerator.getNumBits ( )

Returns the size of the generated fingerprints.

Returns: The fingerprint size in number of bits.

◆ generate()

None CDPL.Descr.PathFingerprintGenerator.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.

Classes

Public Member Functions

Static Public Attributes

Properties

Detailed Description

Constructor & Destructor Documentation

◆ __init__() [1/2]

◆ __init__() [2/2]

Member Function Documentation

◆ getObjectID()

◆ assign()

◆ setAtomDescriptorFunction()

◆ setBondDescriptorFunction()

◆ setMinPathLength()

◆ setMaxPathLength()

◆ setNumBits()

◆ getMinPathLength()

◆ getMaxPathLength()

◆ getNumBits()

◆ generate()

◆ init() [1/2]

◆ init() [2/2]