├── .gitignore ├── .readthedocs.yaml ├── .readthedocs ├── Makefile ├── conf.py ├── index.rst ├── make.bat ├── rdkit_to_params.cli.rst ├── rdkit_to_params.rdkitside.rst ├── rdkit_to_params.rst └── requirements.txt ├── LICENSE ├── README.md ├── atom_types.md ├── database_entries.md ├── former-setup.py ├── noxfile.py ├── pyproject.toml ├── rdkit_to_params ├── __init__.py ├── _init_mixin.py ├── _io_mixin.py ├── _pyrosetta_mixin.py ├── cli │ └── __init__.py ├── constraint.py ├── entries.py ├── rdkitside │ ├── __init__.py │ ├── _rdkit_convert.py │ ├── _rdkit_inits.py │ ├── _rdkit_prep.py │ ├── _rdkit_rename.py │ └── utilities.py └── version.py ├── requirements.txt ├── sphinx-documentation.md └── tests ├── __init__.py ├── assets ├── fake_PHE.params ├── official_PHE.params └── round_trip.csv ├── conftest.py ├── test_complexity_reduction.py ├── test_covalent.py └── test_internals.py /.gitignore: -------------------------------------------------------------------------------- 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