├── .gitignore ├── Analysis ├── CorrelationPrunedEnsemble.ipynb ├── TabsRmsdAnalysis.ipynb ├── analysis.py └── plots.py ├── Data ├── TABS │ ├── Config │ │ └── Params.yml │ ├── Input │ │ ├── 082_3TY0.sdf │ │ └── 1A0_4HXW.sdf │ ├── Output │ │ ├── 44e334bb-712b-40c7-ba85-58443ca71154.json │ │ ├── 44e334bb-712b-40c7-ba85-58443ca71154.pkl │ │ ├── 44e334bb-712b-40c7-ba85-58443ca71154_rmsds.txt │ │ ├── 44e334bb-712b-40c7-ba85-58443ca71154_tfds.txt │ │ ├── cd5c0249-45e8-4c4f-baa7-b5b120c8e3e6.json │ │ ├── cd5c0249-45e8-4c4f-baa7-b5b120c8e3e6.pkl │ │ ├── cd5c0249-45e8-4c4f-baa7-b5b120c8e3e6_rmsds.txt │ │ └── cd5c0249-45e8-4c4f-baa7-b5b120c8e3e6_tfds.txt │ ├── README.md │ └── Scripts │ │ └── ConformerGeneration.py └── nTABS │ ├── Config │ └── Params.yml │ ├── Input │ └── 1A0_4HXW.sdf │ ├── Output │ ├── 937a41b3-72ce-4c50-88e0-28a1f5ab423d.pkl │ └── ntabsNconfsout.csv │ ├── README.md │ └── Scripts │ └── ConformerGeneration.py ├── Demos ├── AnalyzeConformerEnsembles.ipynb └── AtomRenumbering.ipynb ├── LICENSE ├── README.md ├── TOC.jpg ├── environment.yml ├── setup.py └── tabs ├── __init__.py ├── multiplicity.py ├── plots.py ├── symmetry.py ├── tabs.py ├── test_tabs.py └── torsionPreferences ├── torsionPreferences_fallback_smarts_bounds.txt ├── torsionPreferences_macrocycles_formatted.txt ├── torsionPreferences_smallrings_formatted.txt ├── torsionPreferences_v2_formatted.txt ├── torsionPreferences_v2_smarts_bounds.txt ├── torsionPreferences_v2_smarts_bounds_macrocycles.txt └── torsionPreferences_v2_smarts_bounds_smallrings.txt /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rinikerlab/TorsionAngularBinStrings/HEAD/.gitignore -------------------------------------------------------------------------------- /Analysis/CorrelationPrunedEnsemble.ipynb: -------------------------------------------------------------------------------- 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