torch>=2.0
numpy>=1.24
sympy>=1.10

[all]
ipykernel>=6.0
jupyter_client>=7.0
matplotlib>=3.5
scipy>=1.9
xarray>=2024.0
rdkit>=2024.0
openmm>=8.0
torch_geometric>=2.7

[bio]
rdkit>=2024.0

[geo]
xarray>=2024.0

[jupyter]
ipykernel>=6.0
jupyter_client>=7.0

[md]
openmm>=8.0

[ml]
torch_geometric>=2.7

[plot]
matplotlib>=3.5

[sci]
scipy>=1.9
