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taps.apps.configs.moldesign

MoldesignConfig

Bases: AppConfig

Moldesign application configuration.

Parameters:

  • name (Literal['moldesign'], default: 'moldesign' ) –

    Application name.

  • dataset (Path) –

    Molecule search space dataset.

  • initial_count (int, default: 8 ) –

    Number of initial calculations.

  • search_count (int, default: 64 ) –

    Number of molecules to evaluate in total.

  • batch_size (int, default: 4 ) –

    Number of molecules to evaluate in each batch of simulations.

  • seed (int, default: 0 ) –

    Random seed.

get_app 

get_app() -> App

Create an application instance from the config.

Source code in taps/apps/configs/moldesign.py 
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def get_app(self) -> App:
    """Create an application instance from the config."""
    from taps.apps.moldesign.app import MoldesignApp

    return MoldesignApp(
        dataset=self.dataset,
        initial_count=self.initial_count,
        search_count=self.search_count,
        batch_size=self.batch_size,
        seed=self.seed,
    )