joblib>=1.5.3
matplotlib>=3.10.8
moleculekit>=1.11.1
natsort>=8.4.0
networkx>=3.4.2
numpy>=2.2.6
pandas>=2.3.3
parmed>=4.3.1
pint>=0.24.4
protocolinterface>=0.4.7
scikit-learn>=1.7.2
scipy>=1.15.3
tqdm>=4.67.3

[:sys_platform != "emscripten"]
deeptime>=0.4.5
h5py>=3.15.1
jobqueues>=1.0.13

[:sys_platform != "win32" and sys_platform != "emscripten"]
ambertools-unofficial>=26.0.0

[interactive]
ipython
jupyter_console
notebook
ipywidgets>=8.1.8
nglview>=4.0.1

[nagl]
acellera-openff-nagl
acellera-openff-nagl-models
torch
pytorch-lightning

[openff]
openmm
acellera-openmmforcefields
acellera-openff-interchange
acellera-openff-toolkit>=0.18.0.post2
acellera-openff-units>=0.3.2.post3
acellera-openff-utilities>=0.1.16.post1
acellera-openforcefields
cachetools>=7.1.2
pydantic>=2.13.4
xmltodict>=1.0.4
python-constraint>=1.4.0
lxml>=5.0.0
acellera-openff-amber-ff-ports>=2025.9.0

[pymol]
pymol-open-source
