fix

Dockerfile

@@ -0,0 +1,12 @@
+FROM python:3.9
+
+RUN apt-get update && apt-get install -y python3-rdkit
+
+COPY . /app
+WORKDIR /app
+
+RUN pip install -r requirements.txt
+
+EXPOSE 7860
+CMD ["gunicorn", "--bind", "0.0.0.0:7860", "app:app"]
+

app.py

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+from rdkit import Chem
+from rdkit.Chem import Draw
+from flask import Flask, request, jsonify
+
+app = Flask(__name__)
+
+@app.route('/convert', methods=['POST'])
+def convert_smiles():
+    data = request.json
+    smiles = data['smiles']
+    mol = Chem.MolFromSmiles(smiles)
+    img = Draw.MolToImage(mol)
+    img.save('molecule.png')
+    # Add PyMol code for 3D structure
+    return jsonify({"message": "Conversion complete"})
+
+if __name__ == '__main__':
+    app.run(debug=False)

requirements.txt

@@ -0,0 +1,4 @@
+gunicorn==21.2.0
+flask==3.0.0
+rdkit==2023.9.2
+# Replace with the actual version numbers and add pymol or other packages as needed.