| |
| """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() |
|
|
