pandas<3,>=2.2.3
pymzml<3,>=2.5.11
rdkit<2025,>=2024.9.6
openpyxl<4,>=3.1.5
fragfit<0.2,>=0.1.2
numpy>=1.26.0

[dev]
pytest>=7.0.0
pytest-cov>=4.0.0
black>=23.0.0
isort>=5.0.0
mypy>=1.0.0
