OCDocker.CLI package

Submodules

• OCDocker.CLI.workbench module
  • cmd_ablations()
  • cmd_adopt()
  • cmd_adopt_plan()
  • cmd_artifacts()
  • cmd_build()
  • cmd_check()
  • cmd_compare()
  • cmd_evidence()
  • cmd_export()
  • cmd_inventory()
  • cmd_launch_plan()
  • cmd_leaderboard()
  • cmd_metrics_matrix()
  • cmd_pareto()
  • cmd_metrics_catalog()
  • cmd_logs()
  • cmd_overview()
  • cmd_plan()
  • cmd_plot()
  • cmd_report()
  • cmd_results()
  • cmd_schema()
  • cmd_serve()
  • cmd_status()
  • cmd_template()
  • cmd_validate()
  • cmd_workbench()
  • register_subparser()

Module contents

Unified command-line interface for OCDocker tasks.

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.

• ocscore: staged OCScore ML pipeline (reduce, train, export tools, shap).

• workbench: validates Workbench specs and emits command plans without execution.

• 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.

• parser: Argument parser construction.

• common, workflow: Shared helpers for docking commands.

• vs, pipeline, doctor, manifest, console, script, init_config, workbench: Command implementations.

• ocscore: OCScore command group registration.

OCDocker.CLI.main(argv=None)

Main entry point for the CLI.

Parameters:

argv (list[str] | None)

Return type:

int

OCDocker.CLI.build_parser()

Build the main argument parser with subcommands.

Return type:

ArgumentParser