.gitignore
LICENSE.md
MANIFEST.in
README.md
pyproject.toml
requirements.txt
setup.py
.github/workflows/pypi.yml
ciffy/__init__.py
ciffy/cli.py
ciffy/enum.py
ciffy/polymer.py
ciffy/reduction.py
ciffy/rmsd.py
ciffy/template.py
ciffy.egg-info/PKG-INFO
ciffy.egg-info/SOURCES.txt
ciffy.egg-info/dependency_links.txt
ciffy.egg-info/requires.txt
ciffy.egg-info/top_level.txt
ciffy/backend/__init__.py
ciffy/backend/array_protocol.py
ciffy/backend/numpy_ops.py
ciffy/backend/ops.py
ciffy/backend/torch_ops.py
ciffy/biochemistry/__init__.py
ciffy/biochemistry/_generated_atoms.py
ciffy/biochemistry/atoms.py
ciffy/biochemistry/constants.py
ciffy/biochemistry/elements.py
ciffy/biochemistry/molecule_types.py
ciffy/biochemistry/nucleotides.py
ciffy/biochemistry/residues.py
ciffy/io/__init__.py
ciffy/io/loader.py
ciffy/io/writer.py
ciffy/operations/__init__.py
ciffy/operations/alignment.py
ciffy/operations/reduction.py
ciffy/src/common.h
ciffy/src/error.h
ciffy/src/io.c
ciffy/src/io.h
ciffy/src/log.h
ciffy/src/module.c
ciffy/src/module.h
ciffy/src/parser.c
ciffy/src/parser.h
ciffy/src/python.c
ciffy/src/python.h
ciffy/src/registry.c
ciffy/src/registry.h
ciffy/src/writer.c
ciffy/src/writer.h
ciffy/src/codegen/generate.py
ciffy/src/codegen/lookup.h
ciffy/src/hash/atom.c
ciffy/src/hash/element.c
ciffy/src/hash/molecule.c
ciffy/src/hash/residue.c
ciffy/src/hash/reverse.h
ciffy/types/__init__.py
ciffy/types/molecule.py
ciffy/types/scale.py
ciffy/utils/__init__.py
ciffy/utils/enum_base.py
ciffy/utils/helpers.py
examples/template_generation.py
tests/__init__.py
tests/profile.py
tests/test_device.py
tests/test_imports.py
tests/test_io.py
tests/test_template.py
tests/data/3SKW.cif
tests/data/9GCM.cif
tests/data/9MDS.cif