v1.0

-- full integration with mol-edit backend
-- added readme
-- added vqe local_computational

backend/src/app.py

@@ -1,7 +1,7 @@
 from collections.abc import AsyncIterator
 from contextlib import asynccontextmanager
 
-from fastapi import FastAPI
+from fastapi import FastAPI, Request
 from fastapi.exceptions import HTTPException
 from fastapi.middleware.cors import CORSMiddleware
 
@@ -14,7 +14,13 @@ from logging_config import logger
 from openbabel import pybel
 from pyscf import gto  # pyright: ignore
 from redis import asyncio as aioredis
-from request_response_models import BasicError, ConvertRequest, MolFileModel
+from request_response_models import (
+    BasicError,
+    ConvertRequest,
+    MolFileModel,
+    SmilesRequest,
+)
+from starlette.middleware.base import BaseHTTPMiddleware
 
 
 @asynccontextmanager
@@ -28,25 +34,47 @@ async def lifespan(_: FastAPI) -> AsyncIterator[None]:
 app = FastAPI(lifespan=lifespan)
 
 
-origins = [
-    "http://localhost",
-    "http://localhost:8001",
-]
+class ForceCORSHeadersMiddleware(BaseHTTPMiddleware):
+    async def dispatch(self, request: Request, call_next):
+        # Handle OPTIONS preflight requests
+        if request.method == "OPTIONS":
+            response = JSONResponse(status_code=200, content={})
+        else:
+            response = await call_next(request)
 
-app.add_middleware(
-    CORSMiddleware,
-    allow_origins=origins,
-    allow_credentials=True,
-    allow_methods=["*"],
-    allow_headers=["*"],
-)
+        # Always add CORS headers
+        response.headers["Access-Control-Allow-Origin"] = "*"
+        response.headers["Access-Control-Allow-Methods"] = (
+            "GET, POST, PUT, DELETE, OPTIONS"
+        )
+        response.headers["Access-Control-Allow-Headers"] = "*"
+        response.headers["Access-Control-Allow-Credentials"] = "true"
+
+        return response
+
+
+# Add this middleware FIRST
+app.add_middleware(ForceCORSHeadersMiddleware)
+
+
+@app.options("/{path:path}")
+async def options_handler(request: Request):
+    return JSONResponse(
+        content={},
+        status_code=200,
+        headers={
+            "Access-Control-Allow-Origin": "*",  # or specific origins
+            "Access-Control-Allow-Methods": "GET, POST, PUT, DELETE, OPTIONS",
+            "Access-Control-Allow-Headers": "*",
+        },
+    )
 
 
 @app.post(
     "/convert",
     responses={
         200: {"description": "Coversion Successful", "model": MolFileModel},
-        400: {"description": "Item created", "model": BasicError},
+        400: {"description": "Error Converting", "model": BasicError},
     },
 )
 def convert_molecule(req: ConvertRequest):
@@ -84,6 +112,22 @@ def convert_molecule(req: ConvertRequest):
         raise HTTPException(status_code=400, detail={"error": str(e)})
 
 
+@app.post(
+    "/smiles",
+)
+def smiles_mol(req: SmilesRequest):
+    try:
+        # Rad the string and format from request
+        mol = pybel.readstring("xyz", req.text)
+        mol.addh()
+        mol.OBMol.SetTitle("")
+
+        mol2string = mol.write("smi", opt={"h": True, "U": True})
+        return JSONResponse({"molfile": mol2string}, 200)
+    except Exception as e:
+        raise HTTPException(status_code=400, detail={"error": str(e)})
+
+
 @app.get("/informats")
 @cache()
 async def get_informats():

backend/src/request_response_models.py

@@ -9,6 +9,10 @@ class ConvertRequest(BaseModel):
     optimize_geometry: bool = False
 
 
+class SmilesRequest(BaseModel):
+    text: str
+
+
 class MolFileModel(BaseModel):
     molfile: str