skills/pytdc/scripts/molecular_generation.py

• _working_directory · function · L41-L47 — def _working_directory(path: Path) -> Iterator[None]
• classify_oracle · function · L50-L64 — def classify_oracle(metadata: Any, query: str) -> tuple[str, str]
• load_smiles · function · L67-L90 — def load_smiles( direct: list[str] | None, input_path: str | None, *, max_molecules: int, ) -> list[str]
• score_plan · function · L93-L118 — def score_plan( *, oracle: str, category: str, smiles_count: int, runtime_dir: Path, package_version: str, download_acknowledged: bool, ) -> dict[str, Any]
• execute_scores · function · L121-L164 — def execute_scores( *, oracle_name: str, category: str, smiles: list[str], runtime_dir: Path, download_acknowledged: bool, package_version: str, ) -> dict[str, Any]
• dataset_plan · function · L167-L194 — def dataset_plan( *, dataset: str, data_dir: Path, seed: int, fractions: tuple[float, float, float], package_version: str, download_acknowledged: bool, ) -> dict[str, Any]
• execute_dataset · function · L197-L240 — def execute_dataset( *, dataset: str, data_dir: Path, seed: int, fractions: tuple[float, float, float], preview: int, package_version: str, ) -> dict[str, Any]
• _add_output_arguments · function · L243-L247 — def _add_output_arguments(parser: argparse.ArgumentParser) -> None
• build_parser · function · L250-L340 — def build_parser() -> argparse.ArgumentParser
• main · function · L343-L413 — def main(argv: list[str] | None = None) -> int