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| Dependency | Optional | Group |
|---|---|---|
| ipywidgets | false | |
| jupyterlab | false | |
| jupyterlab_widgets | false | |
| notebook | false | |
| numpy | false | |
| ase | true | ase |
| htmd | true | htmd |
| MDAnalysis | true | mdanalysis |
| mdtraj | true | mdtraj |
| parmed | true | parmed |
| pytraj | true | pytraj |
| qcelemental | true | qcelemental |
| rdkit | true | rdkit |
| simpletraj | true | simpletraj |