from __future__ import annotations from dataclasses import dataclass from typing import Iterable, List, Optional from .prompt import format_chat_example, format_molt5_prompt @dataclass class RAGExample: spectrum_id: str spectrum_token: str context_smiles: List[str] target_smiles: Optional[str] def as_molt5(self) -> dict: return { "spectrum_id": self.spectrum_id, "input_text": format_molt5_prompt( self.spectrum_token, self.context_smiles, self.target_smiles ), "target_text": self.target_smiles or "", } def as_chat(self) -> dict: return { "spectrum_id": self.spectrum_id, "messages": format_chat_example( self.spectrum_token, self.context_smiles, self.target_smiles ), } def build_examples( spectrum_ids: Iterable[str], spectrum_token: str, contexts: List[List[str]], targets: Optional[List[str]] = None, ) -> List[RAGExample]: examples: List[RAGExample] = [] for i, sid in enumerate(spectrum_ids): target = targets[i] if targets is not None else None examples.append( RAGExample( spectrum_id=str(sid), spectrum_token=spectrum_token, context_smiles=contexts[i], target_smiles=target, ) ) return examples