Run HADDOCK3

Run HADDOCK3 docking simulation.

This is the main command-line client to run HADDOCK3 docking simulations. To prepare a simulation, setup configuration file defining a HADDOCK3 workflow and use this command-line client to execute that workflow.

Usage:

haddock3 -h
haddock3 <CONFIG FILE>
haddock.clis.cli.cli(ap: ArgumentParser, main: Callable[[...], None]) → None[source]

Command-line interface entry point.

haddock.clis.cli.load_args(ap: ArgumentParser) → Namespace[source]

Load argument parser args.

haddock.clis.cli.main(recipe: str | Path, restart: int | None = None, extend_run: str | Path | None = None, setup_only: bool = False, log_level: Literal['INFO', 'DEBUG', 'ERROR', 'WARNING', 'CRITICAL'] = 'INFO') → None[source]

Run an HADDOCK3 workflow.

Parameters:

  • recipe (str or pathlib.Path) – The path to the recipe (config file).

  • restart (int) – The step to restart the run from (inclusive). Defaults to None, which ignores this option.

  • extend_run (str or Path) – The path created with haddock3-copy to start the run from. Defaults to None, which ignores this option.

  • setup_only (bool, optional) – Whether to setup the run without running it. Defaults to False.

  • log_level (str, optional) – The logging level: INFO, DEBUG, ERROR, WARNING, CRITICAL.

haddock.clis.cli.maincli() → None[source]

Execute main client.