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Runtime error
Tieu Long Phan
commited on
Commit
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fc5ee4a
1
Parent(s):
4fb0e8d
Add Dockerfile and application code
Browse files- Dockerfile +12 -0
- app.py +18 -0
- requirements.txt +3 -0
Dockerfile
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FROM python:3.9
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RUN apt-get update && apt-get install -y python3-rdkit
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COPY . /app
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WORKDIR /app
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RUN pip install -r requirements.txt
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EXPOSE 5000
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CMD ["python", "app.py"]
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app.py
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from rdkit import Chem
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from rdkit.Chem import Draw
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from flask import Flask, request, jsonify
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app = Flask(__name__)
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@app.route('/convert', methods=['POST'])
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def convert_smiles():
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data = request.json
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smiles = data['smiles']
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mol = Chem.MolFromSmiles(smiles)
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img = Draw.MolToImage(mol)
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img.save('molecule.png')
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# Add PyMol code for 3D structure
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return jsonify({"message": "Conversion complete"})
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if __name__ == '__main__':
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app.run(debug=True)
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requirements.txt
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flask==3.0.0
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rdkit==2023.9.2
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# Replace with the actual version numbers and add pymol or other packages as needed.
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