102 lines
2.8 KiB
Python
Executable File
102 lines
2.8 KiB
Python
Executable File
from collections.abc import AsyncIterator
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from contextlib import asynccontextmanager
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from fastapi import FastAPI
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from fastapi.exceptions import HTTPException
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from fastapi.middleware.cors import CORSMiddleware
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# from fastapi.requests import Request
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from fastapi.responses import JSONResponse
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from fastapi_cache import FastAPICache
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from fastapi_cache.backends.redis import RedisBackend
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from fastapi_cache.decorator import cache
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from logging_config import logger
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from redis import asyncio as aioredis
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from request_response_models import BasicError, ConvertRequest, MolFileModel
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@asynccontextmanager
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async def lifespan(_: FastAPI) -> AsyncIterator[None]:
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redis = aioredis.from_url("redis://redis:6379")
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FastAPICache.init(RedisBackend(redis), prefix="fastapi-cache")
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yield
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app = FastAPI(lifespan=lifespan)
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origins = [
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"http://localhost",
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"http://localhost:8001",
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]
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app.add_middleware(
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CORSMiddleware,
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allow_origins=origins,
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allow_credentials=True,
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allow_methods=["*"],
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allow_headers=["*"],
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)
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@app.post(
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"/convert",
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responses={
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200: {"description": "Coversion Successful", "model": MolFileModel},
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400: {"description": "Item created", "model": BasicError},
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},
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)
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def convert_molecule(req: ConvertRequest):
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try:
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# Rad the string and format from request
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mol = pybel.readstring(req.format, req.text)
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if req.add_hydrogen:
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mol.addh()
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if req.convert_3d:
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mol.make3D()
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if req.optimize_geometry:
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mol.localopt()
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logger.info(f"Converting from format {req.format}")
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# To compute the Number of electrons and orbitals
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atoms = [(atom.atomicnum, atom.coords) for atom in mol.atoms]
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mol_pyscf = gto.Mole()
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mol_pyscf.atom = atoms
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mol_pyscf.basis = "sto-3g" # simple basis
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mol_pyscf.charge = mol.charge # default net charge
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mol_pyscf.spin = mol.spin - 1 # multiplicity - 1
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mol_pyscf.build()
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# Export the resulting molecule
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mol.OBMol.SetTitle(
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f"Charge={mol.charge} Multiplicity={mol.spin} Electrons={mol_pyscf.nelectron} Orbitals={mol_pyscf.nao_nr()}"
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)
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mol2string = mol.write("xyz")
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return JSONResponse({"molfile": mol2string}, 200)
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except Exception as e:
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raise HTTPException(status_code=400, detail={"error": str(e)})
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@app.get("/informats")
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@cache()
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async def get_informats():
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return pybel.informats
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@app.get(
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"/health",
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responses={
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200: {
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"description": "Is the service running?",
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"content": {"application/json": {"example": {"status": "healthy"}}},
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},
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},
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)
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@cache()
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async def health_check():
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return {"status": "healthy"}
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