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Dependencies
- anytree
- importlib-resources
- lammps <=2024.08.29
- matplotlib
- mdtraj
- networkx
- numpy <2.0.0
- openmm
- pandas
- pillow
- rdkit
- rich
- scipy
- setuptools <82.0.0
11 optional dependencies
- chemspipy[chemdb]
- cirpy[chemdb]
- codecov[test]
- ipywidgets[interactive]
- jupyterlab[interactive]
- nglview[interactive]
- pubchempy[chemdb]
- py3dmol[interactive]
- pytest[test]
- pytest-cov[test]
- pytest-runner[test]