Chemical Data Processing Library Python API - Version 1.1.1
Classes | Public Member Functions | Static Public Attributes | Properties | List of all members
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
calcThe 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
calcThe 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