OCDocker.CLI package¶

Unified command-line interface for OCDocker tasks.

Usage:

import OCDocker.CLI as occli

Main commands - version: prints library version. - manifest: emits a reproducibility manifest with runtime/tool/package versions. - init-config: creates a quick OCDocker.cfg or OCDocker.yml from the example file. - vs: runs docking and optional rescoring for one receptor/ligand/box using Vina, Smina, or PLANTS. - shap: delegates to existing OCScore SHAP CLI. - pipeline: full multi-engine flow — run docking across engines, cluster poses by RMSD,

pick the representative pose (medoid of the largest cluster), rescore and export results.

Global options - –conf, –multiprocess, –update-databases, –output-level, –overwrite, –no-splash:

compatible with OCDocker.Initialise and used to bootstrap the environment.

Modules¶

__init__: CLI entry points, command parsing, and dispatch.

OCDocker.CLI.main(argv=None)[source]¶

Main entry point for the CLI.

Parameters:: argv (Optional[list[str]]) – Command-line arguments.
Returns:: Exit code (0 for success, 1 for failure).
Return type:: int

OCDocker.CLI.generate_reproducibility_manifest(include_python_packages=True)[source]¶

Generate a reproducibility manifest with environment and version metadata.

Parameters:: include_python_packages (bool, optional) – Whether to include the full installed Python package list, by default True.
Returns:: Reproducibility manifest data.
Return type:: Dict[str, Any]