numpy
stk
networkx
rmsd
mdanalysis
openmm

[cuda]
torch>=2.8.0
OpenMM-CUDA-12

[dev]
ruff
mypy
moldoc
pytest
pytest-datadir
pytest-lazy-fixtures
pytest-cov
sphinx
sphinx-copybutton
sphinx-rtd-theme>0.5.1
twine
build

[dev:sys_platform == "linux" or (sys_platform == "darwin" and platform_machine == "arm64")]
gfnff>=0.3.0
