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Dependencies
- ase
- mdanalysis >2.7.0
- numpy <2
- openff-toolkit
- pandas
- parmed
- pathlib
- requests
7 optional dependencies
- deepmd-kit[ml]
- ligandparam[all]
- openbabel[misc]
- sphinx[docs]
- sphinx-rtd-theme[docs]
- tblite[ml]
- tensorflow[ml]