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poli.objective_repository.drd3_docking.register.DRD3BlackBox

poli.objective_repository.drd3_docking.register.DRD3BlackBox#

class poli.objective_repository.drd3_docking.register.DRD3BlackBox(string_representation: Literal['SMILES', 'SELFIES'] = 'SMILES', force_isolation: bool = False, batch_size: Optional[int] = None, parallelize: bool = False, num_workers: Optional[int] = None, evaluation_budget: int = inf)#

DRD3BlackBox is a class that represents a black box for DRD3 docking.

Parameters

  • string_representation (Literal["SMILES", "SELFIES"], optional) – A string (either “SMILES” or “SELFIES”) specifying which molecule representation you plan to use.

  • batch_size (int, optional) – The batch size for simultaneous execution, by default None.

  • parallelize (bool, optional) – Flag indicating whether to parallelize execution, by default False.

  • num_workers (int, optional) – The number of workers for parallel execution, by default None.

  • evaluation_budget (int, optional) – The maximum number of function evaluations. Default is infinity.

  • force_isolation (bool, optional) – Whether to force the isolation of the black box. Default is False.

oracle_name#

The name of the oracle.

Type

str

__init__(self, info, batch_size=None, parallelize=False, num_workers=None, from_smiles=True)#

Initializes a new instance of the DRD3BlackBox class.

__init__(string_representation: Literal['SMILES', 'SELFIES'] = 'SMILES', force_isolation: bool = False, batch_size: Optional[int] = None, parallelize: bool = False, num_workers: Optional[int] = None, evaluation_budget: int = inf)#

Initialize the AbstractBlackBox object.

Parameters

  • batch_size (int, optional) – The batch size for parallel execution, by default None.

  • parallelize (bool, optional) – Flag indicating whether to parallelize the execution, by default False.

  • num_workers (int, optional) – The number of workers for parallel execution, by default we use half the available CPUs.

  • evaluation_budget (int, optional) – The maximum number of evaluations allowed for the black box function, by default float(“inf”).

Methods

__init__([string_representation, ...])

Initialize the AbstractBlackBox object.

reset_evaluation_budget()

Resets the evaluation budget by setting the number of evaluations made to 0.

set_observer(observer)

Set the observer object for recording observations during evaluation.

terminate()

Terminate the black box optimization problem.