Update app.py

app.py

@@ -1,17 +1,24 @@
 from flask import Flask, request, jsonify
 from STOUT import translate_forward, translate_reverse
 import logging
+from concurrent.futures import ThreadPoolExecutor, as_completed
+import time
 
 app = Flask(__name__)
 logging.basicConfig(level=logging.INFO)
 
+# Thread pool for parallel processing
+executor = ThreadPoolExecutor(max_workers=4)
+
 @app.route('/')
 def home():
     return jsonify({
         "message": "STOUT V2 API - SMILES to IUPAC Translator",
         "endpoints": {
-            "/smiles_to_iupac": "GET - Convert SMILES to IUPAC name (param: smiles)",
-            "/iupac_to_smiles": "GET - Convert IUPAC name to SMILES (param: iupac)",
+            "/smiles_to_iupac": "GET/POST - Convert SMILES to IUPAC name",
+            "/iupac_to_smiles": "GET/POST - Convert IUPAC name to SMILES",
+            "/batch/smiles_to_iupac": "POST - Convert multiple SMILES to IUPAC names",
+            "/batch/iupac_to_smiles": "POST - Convert multiple IUPAC names to SMILES",
             "/health": "GET - Health check"
         }
     })
@@ -20,34 +27,150 @@ def home():
 def health():
     return jsonify({"status": "healthy"})
 
-@app.route('/smiles_to_iupac', methods=['GET'])
+def process_single_smiles(smiles):
+    """Process a single SMILES string"""
+    try:
+        iupac_name = translate_forward(smiles)
+        return {"smiles": smiles, "iupac": iupac_name, "success": True}
+    except Exception as e:
+        return {"smiles": smiles, "error": str(e), "success": False}
+
+def process_single_iupac(iupac):
+    """Process a single IUPAC name"""
+    try:
+        smiles = translate_reverse(iupac)
+        return {"iupac": iupac, "smiles": smiles, "success": True}
+    except Exception as e:
+        return {"iupac": iupac, "error": str(e), "success": False}
+
+@app.route('/smiles_to_iupac', methods=['GET', 'POST'])
 def smiles_to_iupac():
     try:
-        smiles = request.args.get('smiles')
+        if request.method == 'GET':
+            smiles = request.args.get('smiles')
+        else:  # POST
+            data = request.get_json()
+            smiles = data.get('smiles') if data else None
+        
         if not smiles:
             return jsonify({"error": "Missing 'smiles' parameter"}), 400
         
-        iupac_name = translate_forward(smiles)
+        result = process_single_smiles(smiles)
+        if result['success']:
+            return jsonify(result)
+        else:
+            return jsonify(result), 500
+            
+    except Exception as e:
+        app.logger.error(f"Error translating SMILES: {str(e)}")
+        return jsonify({"error": str(e)}), 500
+
+@app.route('/batch/smiles_to_iupac', methods=['POST'])
+def batch_smiles_to_iupac():
+    """Process multiple SMILES strings in parallel"""
+    try:
+        start_time = time.time()
+        data = request.get_json()
+        
+        if not data or 'smiles_list' not in data:
+            return jsonify({"error": "Missing 'smiles_list' in request body"}), 400
+        
+        smiles_list = data['smiles_list']
+        if not isinstance(smiles_list, list):
+            return jsonify({"error": "'smiles_list' must be an array"}), 400
+        
+        # Limit batch size to prevent abuse
+        if len(smiles_list) > 100:
+            return jsonify({"error": "Maximum batch size is 100"}), 400
+        
+        # Process in parallel using thread pool
+        futures = [executor.submit(process_single_smiles, smiles) for smiles in smiles_list]
+        results = []
+        
+        for future in as_completed(futures):
+            results.append(future.result())
+        
+        # Sort results to maintain input order
+        results_dict = {r['smiles']: r for r in results}
+        ordered_results = [results_dict.get(smiles, {"smiles": smiles, "error": "Not processed", "success": False}) 
+                          for smiles in smiles_list]
+        
+        processing_time = time.time() - start_time
+        
         return jsonify({
-            "smiles": smiles,
-            "iupac": iupac_name
+            "results": ordered_results,
+            "total": len(smiles_list),
+            "successful": sum(1 for r in ordered_results if r.get('success', False)),
+            "failed": sum(1 for r in ordered_results if not r.get('success', False)),
+            "processing_time_seconds": round(processing_time, 3)
         })
+        
     except Exception as e:
-        app.logger.error(f"Error translating SMILES: {str(e)}")
+        app.logger.error(f"Error in batch processing: {str(e)}")
+        return jsonify({"error": str(e)}), 500
+
+@app.route('/batch/iupac_to_smiles', methods=['POST'])
+def batch_iupac_to_smiles():
+    """Process multiple IUPAC names in parallel"""
+    try:
+        start_time = time.time()
+        data = request.get_json()
+        
+        if not data or 'iupac_list' not in data:
+            return jsonify({"error": "Missing 'iupac_list' in request body"}), 400
+        
+        iupac_list = data['iupac_list']
+        if not isinstance(iupac_list, list):
+            return jsonify({"error": "'iupac_list' must be an array"}), 400
+        
+        # Limit batch size to prevent abuse
+        if len(iupac_list) > 100:
+            return jsonify({"error": "Maximum batch size is 100"}), 400
+        
+        # Process in parallel using thread pool
+        futures = [executor.submit(process_single_iupac, iupac) for iupac in iupac_list]
+        results = []
+        
+        for future in as_completed(futures):
+            results.append(future.result())
+        
+        # Sort results to maintain input order
+        results_dict = {r['iupac']: r for r in results}
+        ordered_results = [results_dict.get(iupac, {"iupac": iupac, "error": "Not processed", "success": False}) 
+                          for iupac in iupac_list]
+        
+        processing_time = time.time() - start_time
+        
+        return jsonify({
+            "results": ordered_results,
+            "total": len(iupac_list),
+            "successful": sum(1 for r in ordered_results if r.get('success', False)),
+            "failed": sum(1 for r in ordered_results if not r.get('success', False)),
+            "processing_time_seconds": round(processing_time, 3)
+        })
+        
+    except Exception as e:
+        app.logger.error(f"Error in batch processing: {str(e)}")
         return jsonify({"error": str(e)}), 500
 
-@app.route('/iupac_to_smiles', methods=['GET'])
+@app.route('/iupac_to_smiles', methods=['GET', 'POST'])
 def iupac_to_smiles():
     try:
-        iupac = request.args.get('iupac')
+        if request.method == 'GET':
+            iupac = request.args.get('iupac')
+        else:  # POST
+            data = request.get_json()
+            iupac = data.get('iupac') if data else None
+        
         if not iupac:
             return jsonify({"error": "Missing 'iupac' parameter"}), 400
         
-        smiles = translate_reverse(iupac)
-        return jsonify({
-            "iupac": iupac,
-            "smiles": smiles
-        })
+        result = process_single_iupac(iupac)
+        if result['success']:
+            return jsonify(result)
+        else:
+            return jsonify(result), 500
+            
     except Exception as e:
         app.logger.error(f"Error translating IUPAC: {str(e)}")
         return jsonify({"error": str(e)}), 500