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Dependencies
- ambertools-unofficial >=24.8.0.post3
- deeptime >=0.4.5
- h5py >=3.15.1
- joblib >=1.5.3
- jobqueues >=1.0.13
- 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
23 optional dependencies
- acellera-openff-amber-ff-ports[openff]
- acellera-openff-interchange[openff]
- acellera-openff-nagl[nagl]
- acellera-openff-nagl-models[nagl]
- acellera-openff-toolkit[openff]
- acellera-openff-units[openff]
- acellera-openff-utilities[openff]
- acellera-openforcefields[openff]
- acellera-openmmforcefields[openff]
- cachetools[openff]
- ipython[interactive]
- ipywidgets[interactive]
- jupyter-console[interactive]
- lxml[openff]
- nglview[interactive]
- notebook[interactive]
- openmm[openff]
- pydantic[openff]
- pymol-open-source[pymol]
- python-constraint[openff]
- pytorch-lightning[nagl]
- torch[nagl]
- xmltodict[openff]