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Update requirements.txt
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requirements.txt
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numpy==1.21.5
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pandas==1.4.3
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scikit-learn ==0.24.2 # for cosine_similarity
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# Visualization libraries
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matplotlib==3.3.2
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rdkit-pypi # For RDKit, check compatibility with your environment
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# PyTorch for deep learning models
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torch==1.12.1
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# Matchms for mass spectrometry processing
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matchms==0.16.0
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# YAML for configuration parsing
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pyyaml==6.0
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# Gradio for building web-based UI
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gradio==4.15.0
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# SQLite for database handling (optional, usually built-in)
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# sqlite3
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# Other dependencies
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pickle5 # if you need an enhanced pickle version
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# Typing and compatibility
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typing-extensions==4.11.0
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torch==1.12.1
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