Chemical Data Processing Library Python API - Version 1.1.1
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GRAILXDescriptorCalculator. More...
Classes | |
class | ElementIndex |
Public Member Functions | |
None | __init__ () |
Initializes the GRAILXDescriptorCalculator instance. | |
None | __init__ (GRAILXDescriptorCalculator calc) |
Initializes a copy of the GRAILXDescriptorCalculator instance calc. More... | |
int | getObjectID () |
Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
GRAILXDescriptorCalculator | assign (GRAILXDescriptorCalculator calc) |
Replaces the current state of self with a copy of the state of the GRAILXDescriptorCalculator 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 = 177 |
int | LIGAND_DESCRIPTOR_SIZE = 31 |
Properties | |
objectID = property(getObjectID) | |
None CDPL.GRAIL.GRAILXDescriptorCalculator.__init__ | ( | GRAILXDescriptorCalculator | calc | ) |
Initializes a copy of the GRAILXDescriptorCalculator instance calc.
calc | The GRAILXDescriptorCalculator instance to copy. |
int CDPL.GRAIL.GRAILXDescriptorCalculator.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python GRAILXDescriptorCalculator 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 GRAILXDescriptorCalculator 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()
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GRAILXDescriptorCalculator CDPL.GRAIL.GRAILXDescriptorCalculator.assign | ( | GRAILXDescriptorCalculator | calc | ) |
Replaces the current state of self with a copy of the state of the GRAILXDescriptorCalculator instance calc.
calc | The GRAILXDescriptorCalculator instance to copy. |
None CDPL.GRAIL.GRAILXDescriptorCalculator.initTargetData | ( | Chem.MolecularGraph | tgt_env, |
Chem.Atom3DCoordinatesFunction | coords_func, | ||
bool | tgt_env_changed = True |
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) |
tgt_env | |
coords_func | |
tgt_env_changed |
None CDPL.GRAIL.GRAILXDescriptorCalculator.initLigandData | ( | Chem.MolecularGraph | ligand | ) |
ligand |
None CDPL.GRAIL.GRAILXDescriptorCalculator.calculate | ( | Math.Vector3DArray | atom_coords, |
Math.DVector | descr, | ||
bool | update_lig_part = True |
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) |
atom_coords | |
descr | |
update_lig_part |