bobbypaton commited on
Commit ·
6a594c1
1
Parent(s): ce437cf
Add 50 heavy atom limit; CASCADE 1.0 version label; iframe headers
Browse files- NMR_Prediction/valid.py +9 -2
- app.py +1 -3
NMR_Prediction/valid.py
CHANGED
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@@ -1,9 +1,16 @@
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from rdkit import Chem
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def validate_smiles(smiles: str) -> bool:
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"""Return True if the SMILES is parseable
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if not smiles or not smiles.strip():
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return False
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mol = Chem.MolFromSmiles(smiles.strip())
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-
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from rdkit import Chem
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MAX_HEAVY_ATOMS = 50
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+
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+
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def validate_smiles(smiles: str) -> bool:
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"""Return True if the SMILES is parseable, non-empty, and within size limits."""
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if not smiles or not smiles.strip():
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return False
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mol = Chem.MolFromSmiles(smiles.strip())
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if mol is None:
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return False
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if mol.GetNumHeavyAtoms() > MAX_HEAVY_ATOMS:
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return False
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return True
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app.py
CHANGED
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@@ -36,7 +36,7 @@ def predict():
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# ── Job submission ────────────────────────────────────────────────────────────
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def _submit_job(smiles, type_):
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if not validate_smiles(smiles):
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return jsonify({"message": "
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task_id = uuid.uuid4().hex
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redis_client.set(f"task_detail_{task_id}",
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json.dumps({"smiles": smiles, "type_": type_}))
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@@ -166,7 +166,6 @@ def create_app():
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@app.route("/")
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@app.route("/cascade_v1")
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def root():
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# meta-refresh + JS redirect so HF iframe follows it
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return '''<!DOCTYPE html>
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<html>
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<head>
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@@ -176,7 +175,6 @@ def create_app():
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<body></body>
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</html>'''
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# Allow HF Spaces to embed the app in an iframe
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@app.after_request
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def remove_iframe_restriction(response):
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response.headers.pop("X-Frame-Options", None)
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# ── Job submission ────────────────────────────────────────────────────────────
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def _submit_job(smiles, type_):
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if not validate_smiles(smiles):
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return jsonify({"message": "Invalid SMILES or molecule exceeds 50 heavy atoms", "task_id": None})
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task_id = uuid.uuid4().hex
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redis_client.set(f"task_detail_{task_id}",
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json.dumps({"smiles": smiles, "type_": type_}))
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@app.route("/")
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@app.route("/cascade_v1")
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def root():
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return '''<!DOCTYPE html>
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<html>
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<head>
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<body></body>
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</html>'''
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@app.after_request
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def remove_iframe_restriction(response):
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response.headers.pop("X-Frame-Options", None)
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