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taps.apps.configs.docking

taps/apps/configs/docking.py

DockingConfig

Bases: AppConfig

Docking application configuration.

get_app() 

get_app() -> App

Create an application instance from the config.

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

    return DockingApp(
        smi_file_name_ligand_path=pathlib.Path(self.smi_file_name_ligand),
        receptor_path=pathlib.Path(self.receptor),
        tcl_path=pathlib.Path(self.tcl_path),
        initial_simulations=self.initial_simulations,
        num_iterations=self.num_iterations,
        batch_size=self.batch_size,
        seed=self.seed,
    )