CHANGELOG.md
CITATION.cff
CONTRIBUTING.md
LICENSE
MANIFEST.in
Makefile
README.md
environment-dev.yml
pyproject.toml
src/molpacd/__init__.py
src/molpacd/__main__.py
src/molpacd/_version.py
src/molpacd/capper.py
src/molpacd/cli.py
src/molpacd/geometry.py
src/molpacd/io.py
src/molpacd/models.py
src/molpacd/names.py
src/molpacd/py.typed
src/molpacd.egg-info/PKG-INFO
src/molpacd.egg-info/SOURCES.txt
src/molpacd.egg-info/dependency_links.txt
src/molpacd.egg-info/entry_points.txt
src/molpacd.egg-info/requires.txt
src/molpacd.egg-info/top_level.txt
tests/test_cli.py
tests/test_geometry.py
tests/test_io.py
tests/test_models.py
tests/test_molpacd.py
tests/test_names.py
tests/data/2iww.pdb
tests/data/README.md