CDPL.GRAIL.GRAILDescriptorCalculator Class Reference

GRAILDescriptorCalculator. More...

Inheritance diagram for CDPL.GRAIL.GRAILDescriptorCalculator:

Classes
class	ElementIndex

Public Member Functions
None	__init__ ()
	Initializes the GRAILDescriptorCalculator instance.
None	__init__ (GRAILDescriptorCalculator calc)
	Initializes a copy of the GRAILDescriptorCalculator instance calc. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
GRAILDescriptorCalculator	assign (GRAILDescriptorCalculator calc)
	Replaces the current state of self with a copy of the state of the GRAILDescriptorCalculator instance calc. More...
None	initTargetData (Chem.MolecularGraph tgt_env, Chem.Atom3DCoordinatesFunction coords_func, bool tgt_env_changed=True)
None	initLigandData (Chem.MolecularGraph ligand)
None	calculate (Math.Vector3DArray atom_coords, Math.DVector descr, bool update_lig_part=True)

Static Public Attributes
int	TOTAL_DESCRIPTOR_SIZE = 35
int	LIGAND_DESCRIPTOR_SIZE = 13

Properties
	objectID = property(getObjectID)

Detailed Description

GRAILDescriptorCalculator.

See also

[GRAIL]

Constructor & Destructor Documentation

__init__()

None CDPL.GRAIL.GRAILDescriptorCalculator.__init__

(

GRAILDescriptorCalculator

calc

)

Initializes a copy of the GRAILDescriptorCalculator instance calc.

Parameters

calc	The GRAILDescriptorCalculator instance to copy.

Member Function Documentation

getObjectID()

int CDPL.GRAIL.GRAILDescriptorCalculator.getObjectID

(

)

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

Different Python GRAILDescriptorCalculator 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 GRAILDescriptorCalculator 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()

GRAILDescriptorCalculator CDPL.GRAIL.GRAILDescriptorCalculator.assign

(

GRAILDescriptorCalculator

calc

)

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

Parameters

calc	The GRAILDescriptorCalculator instance to copy.

Returns

self

initTargetData()

None CDPL.GRAIL.GRAILDescriptorCalculator.initTargetData	(	Chem.MolecularGraph	tgt_env,
		Chem.Atom3DCoordinatesFunction	coords_func,
		bool	tgt_env_changed = True
	)

Parameters

tgt_env
coords_func
tgt_env_changed

initLigandData()

None CDPL.GRAIL.GRAILDescriptorCalculator.initLigandData

(

Chem.MolecularGraph

ligand

)

Parameters

ligand

calculate()

None CDPL.GRAIL.GRAILDescriptorCalculator.calculate	(	Math.Vector3DArray	atom_coords,
		Math.DVector	descr,
		bool	update_lig_part = True
	)

Parameters

atom_coords
descr
update_lig_part