numpy>=1.21
matplotlib>=3.5

[chem]
rdkit>=2023.9

[cif]
gemmi>=0.7

[dgl]
torch>=2.0
dgl>=1.1

[dimorphite]

[dimorphite:python_version >= "3.10"]
dimorphite-dl>=2.0

[fast]
scipy>=1.7

[gnn]
networkx>=2.6
torch>=2.0
torch-geometric>=2.3
dgl>=1.1

[gpu]
torch>=2.0

[graph]
networkx>=2.6

[mcp]

[mcp:python_version >= "3.10"]
mcp>=1.2
pydantic>=2.11

[pka]
propka>=3.5

[pka:python_version >= "3.10"]
dimorphite-dl>=2.0

[propka]
propka>=3.5

[pyg]
torch>=2.0
torch-geometric>=2.3

[test]
pytest>=7
pytest-cov>=4

[validation]
mdanalysis>=2.7
rdkit>=2023.9

[viz]
py3Dmol>=2.0

[xlsx]
openpyxl>=3.1
