Core Modules

CLI Runner (run.py)

run.load_yaml(path)[source]

Load a YAML file into a dict.

Parameters:

path (Path)

Return type:

Dict[str, Any]

run.echo_config(cfg)[source]

Return a lightweight echo of the config for inclusion in summary.json.

Parameters:

cfg (Dict[str, Any])

Return type:

Dict[str, Any]

run.discover_yaml_files(configs_dir, single_config)[source]

Collect unique YAML files from a folder or a single path.

Parameters:

  • configs_dir (Path | None)

  • single_config (Path | None)

Return type:

List[Path]

run.run_one_config(cfg, config_path, out_root, log, do_benchmark=False, configs_root=None, force=False)[source]

Run the loader, analyzer, and optional baselines for a single config.

Parameters:

  • cfg (Dict[str, Any])

  • config_path (Path)

  • out_root (Path)

  • log (Logger)

  • do_benchmark (bool)

  • configs_root (Path | None)

  • force (bool)

Return type:

None

run.main()[source]

Parse CLI args and run one or more benchmark analyses.

Return type:

None

Top-level Utilities (utils)

utils.build_loader(cfg)[source]

Factory that instantiates the appropriate loader for the config.

Parameters:

cfg (Dict[str, Any])

Return type:

BaseLoader

utils.build_analyzer(cfg, logger=None)[source]

Factory that picks the analyzer (SMILES vs DTI) and configures it.

Parameters:

  • cfg (Dict[str, Any])

  • logger (Logger | None)

utils.resolve_output_dir(cfg, cli_out_root, config_path=None, configs_root=None)[source]

Derive the output folder: <cfg[‘out’] or cli_root/type>/<relative-config-path>/<config-name>.

Parameters:

  • cfg (Dict[str, Any])

  • cli_out_root (Path)

  • config_path (Path | None)

  • configs_root (Path | None)

Return type:

Path

utils.make_logger(name=LOGGER_NAME, level='INFO')[source]

Return a logger with a consistent, informative format.

Parameters:

  • name (str)

  • level (str | int)

Return type:

Logger

class utils.ResultWriter(out_dir, logger=None)[source]

Bases: object

Persist analyzer artifacts (summary, tables, drill-down files).

Parameters:

  • out_dir (Path)

  • logger (Optional[logging.Logger])

write_summary(summary)[source]
Parameters:

summary (Dict[str, Any])

Return type:

Path

write_performance(payload)[source]
Parameters:

payload (Dict[str, Any])

Return type:

Path

write_records(df)[source]
Parameters:

df (pandas.DataFrame)

Return type:

Path | None

write_analysis(result)[source]
Parameters:

result (AnalysisResult)

Return type:

Dict[str, Path | None]

utils.json_default(value)[source]

Safe JSON encoder that understands numpy/pandas scalars.

Parameters:

value (Any)

utils.run_baselines(cfg, splits=None)[source]

Public entry point. Uses Polaris path when cfg[‘type’]==’polaris’, else generic.

Parameters:

  • cfg (Dict[str, Any])

  • splits (Dict[str, pandas.DataFrame] | None)

Return type:

Dict[str, Any]