#!/usr/bin/env python3 """Load the task files shipped in this release.""" from __future__ import annotations import json from pathlib import Path RELEASE = Path(__file__).resolve().parents[1] DATA = RELEASE / "data" PROPERTIES = ( "dipole", "gap", "infrared", "raman", "ultraviolet_visible", "proton_nmr_peaks", "proton_nmr_integration", "proton_nmr_atom", "carbon_nmr_peaks", "carbon_nmr_degeneracy", "carbon_nmr_atom", "electronic", "magnetic_resonance", "vibrational", "all_properties", ) CONDITIONS = ("correct", "shuffled", "counterfactual") FIELDS = ("record_id", "masked_smiles", "mask", "properties", "candidate_completed_smiles") def task_path(property_name: str, condition: str) -> Path: if property_name not in PROPERTIES: raise ValueError(f"unknown property: {property_name}") if condition not in CONDITIONS: raise ValueError(f"unknown condition: {condition}") return DATA / property_name / f"{condition}.jsonl" def load_tasks(property_name: str, condition: str) -> list[dict]: path = task_path(property_name, condition) records = [json.loads(line) for line in path.read_text(encoding="utf-8").splitlines() if line.strip()] for record in records: missing = [field for field in FIELDS if field not in record] if missing: raise ValueError(f"{path.name} record {record.get('record_id')} missing {missing}") return records def main() -> None: counts = {} for property_name in PROPERTIES: counts[property_name] = { condition: len(load_tasks(property_name, condition)) for condition in CONDITIONS } print(json.dumps(counts, indent=2)) if __name__ == "__main__": main()