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taps.apps.configs.docking

DockingConfig

Bases: AppConfig

Docking application configuration.

Parameters:

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

    Application name.

  • smi_file_name_ligand (Path) –

    Ligand SMILES string filepath.

  • receptor (Path) –

    Target receptor pdbqt filepath.

  • tcl_path (Path) –

    TCL script path.

  • initial_simulations (int, default: 8 ) –

    Number of initial simulations (must be at least 4).

  • num_iterations (int, default: 3 ) –

    Number of infer-simulate-train loops.

  • batch_size (int, default: 8 ) –

    Number of simulations per iteration.

  • seed (int, default: 0 ) –

    Random seed for sampling.

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,
    )