mdlearn.cli

CLI for the mdlearn package.

Functions

`contact_map`([input_dir, output_dir, ...])	Preprocess contact maps from a MD trajectory.
`coordinates`([input_dir, output_dir, ...])	Preprocess coordinates from a MD trajectory.
`main`()	Entry point for CLI.
`rmsd`([input_dir, output_dir, top_ext, ...])	Preprocess RMSD from a MD trajectory.

mdlearn.cli.contact_map(input_dir: ~pathlib.Path = <typer.models.OptionInfo object>, output_dir: ~pathlib.Path = <typer.models.OptionInfo object>, top_ext: str = <typer.models.OptionInfo object>, traj_ext: str = <typer.models.OptionInfo object>, num_workers: int = <typer.models.OptionInfo object>, selection: str = <typer.models.OptionInfo object>, cutoff: float = <typer.models.OptionInfo object>) → None: Preprocess contact maps from a MD trajectory.

mdlearn.cli.coordinates(input_dir: ~pathlib.Path = <typer.models.OptionInfo object>, output_dir: ~pathlib.Path = <typer.models.OptionInfo object>, top_ext: str = <typer.models.OptionInfo object>, traj_ext: str = <typer.models.OptionInfo object>, num_workers: int = <typer.models.OptionInfo object>, selection: str = <typer.models.OptionInfo object>, ref_file: ~pathlib.Path = <typer.models.OptionInfo object>) → None: Preprocess coordinates from a MD trajectory.

mdlearn.cli.rmsd(input_dir: ~pathlib.Path = <typer.models.OptionInfo object>, output_dir: ~pathlib.Path = <typer.models.OptionInfo object>, top_ext: str = <typer.models.OptionInfo object>, traj_ext: str = <typer.models.OptionInfo object>, num_workers: int = <typer.models.OptionInfo object>, selection: str = <typer.models.OptionInfo object>, ref_file: ~pathlib.Path = <typer.models.OptionInfo object>) → None: Preprocess RMSD from a MD trajectory.