from __future__ import annotations import os import re import time import uuid from concurrent.futures import ThreadPoolExecutor from dataclasses import asdict, dataclass, field from threading import Lock from typing import Any from fastapi import Depends, FastAPI, Header, HTTPException from pydantic import BaseModel, Field from .backends import FoldingBackend, FoldOutput, make_backend PROTEIN_RE = re.compile(r"^[ACDEFGHIKLMNPQRSTVWYXBZUOJ]+$", re.IGNORECASE) MAX_PROTEIN_AA = int(os.getenv("MAX_PROTEIN_AA", "400")) API_TOKEN = os.getenv("FOLD_API_TOKEN", "").strip() class Entity(BaseModel): id: str = Field(min_length=1, max_length=32) type: str sequence: str class JobRequest(BaseModel): tool_id: str entities: list[Entity] options: dict[str, Any] = Field(default_factory=dict) client_metadata: dict[str, Any] = Field(default_factory=dict) @dataclass class JobState: job_id: str tool_id: str status: str created_at: float updated_at: float progress: float = 0.0 result: dict[str, Any] | None = None error: str | None = None def public(self) -> dict[str, Any]: payload = asdict(self) payload.pop("created_at", None) payload.pop("updated_at", None) return payload @dataclass class RuntimeState: backend: FoldingBackend = field(default_factory=make_backend) jobs: dict[str, JobState] = field(default_factory=dict) lock: Lock = field(default_factory=Lock) executor: ThreadPoolExecutor = field(default_factory=lambda: ThreadPoolExecutor(max_workers=1)) state = RuntimeState() app = FastAPI(title="Carbon Protein Folding API", version="0.1.0") def require_auth(authorization: str | None = Header(default=None)) -> None: if not API_TOKEN: return expected = f"Bearer {API_TOKEN}" if authorization != expected: raise HTTPException(status_code=401, detail="invalid or missing bearer token") def validate_request(payload: JobRequest) -> str: if payload.tool_id != "esmfold": raise HTTPException(status_code=400, detail="only tool_id 'esmfold' is supported") if len(payload.entities) != 1: raise HTTPException(status_code=400, detail="exactly one protein entity is supported") entity = payload.entities[0] if entity.type.lower() != "protein": raise HTTPException(status_code=400, detail="entity type must be 'protein'") sequence = re.sub(r"\s+", "", entity.sequence).upper().replace("*", "") if not sequence: raise HTTPException(status_code=400, detail="protein sequence is empty") if len(sequence) > MAX_PROTEIN_AA: raise HTTPException(status_code=400, detail=f"protein sequence exceeds {MAX_PROTEIN_AA} aa") if not PROTEIN_RE.match(sequence): raise HTTPException(status_code=400, detail="protein sequence contains unsupported characters") return sequence @app.get("/health") def health() -> dict[str, Any]: return { "ok": True, "backend": os.getenv("FOLD_BACKEND", "esmfold"), "max_protein_aa": MAX_PROTEIN_AA, "jobs": len(state.jobs), } @app.get("/tools") def tools(_: None = Depends(require_auth)) -> dict[str, Any]: return { "tools": [ { "id": "esmfold", "name": "ESMFold", "status": "live", "input_types": ["protein"], "max_protein_aa": MAX_PROTEIN_AA, "output_formats": ["pdb"], "options": { "seed": {"type": "integer", "supported": False}, "num_recycles": {"type": "integer", "supported": False}, "msa_mode": {"type": "string", "value": "none"}, }, } ] } @app.post("/jobs") def create_job(payload: JobRequest, _: None = Depends(require_auth)) -> dict[str, str]: sequence = validate_request(payload) job_id = uuid.uuid4().hex now = time.time() job = JobState( job_id=job_id, tool_id=payload.tool_id, status="queued", created_at=now, updated_at=now, ) with state.lock: state.jobs[job_id] = job state.executor.submit(run_job, job_id, sequence, payload.options) return {"job_id": job_id, "status": "queued"} @app.get("/jobs/{job_id}") def get_job(job_id: str, _: None = Depends(require_auth)) -> dict[str, Any]: with state.lock: job = state.jobs.get(job_id) if job is None: raise HTTPException(status_code=404, detail="unknown job_id") return job.public() def run_job(job_id: str, sequence: str, options: dict[str, Any]) -> None: _update_job(job_id, status="running", progress=0.05) try: output = state.backend.fold(sequence, options) _update_job( job_id, status="succeeded", progress=1.0, result=_result_payload(output), error=None, ) except Exception as exc: # noqa: BLE001 - API should preserve job failure details. _update_job(job_id, status="failed", progress=1.0, error=str(exc), result=None) def _update_job( job_id: str, *, status: str, progress: float, result: dict[str, Any] | None = None, error: str | None = None, ) -> None: with state.lock: job = state.jobs[job_id] job.status = status job.progress = progress job.updated_at = time.time() if result is not None: job.result = result if error is not None: job.error = error def _result_payload(output: FoldOutput) -> dict[str, Any]: return { "structures": [ { "format": "pdb", "content": output.pdb, "confidence": output.confidence, } ], "metrics": output.metrics, "warnings": output.warnings, }