CHANGELOG.md
LICENSE
MANIFEST.in
README.md
pyproject.toml
docs/README.md
docs/pitfalls/README.md
docs/pitfalls/chirality-and-reflection.md
docs/pitfalls/conventions-and-units.md
docs/pitfalls/cube-format.md
docs/pitfalls/molden-orbital-rotation.md
docs/pitfalls/orientation-degeneracy.md
docs/pitfalls/points-vs-vectors.md
docs/pitfalls/single-source-of-truth.md
docs/pitfalls/toolchain.md
docs/pitfalls/transform-provenance.md
docs/pitfalls/xyzrender.md
extras/render_mo.sh
tests/test_alignment.py
tests/test_boundary.py
tests/test_geometry.py
tests/test_provenance.py
tests/fixtures/README.md
tests/fixtures/aspirin.sdf
tests/fixtures/aspirin.xyz
tests/fixtures/aspirin_aligned.xyz
tests/fixtures/generate.py
tests/fixtures/tetraphenylethylene.sdf
tests/fixtures/tetraphenylethylene.xyz
tests/fixtures/tetraphenylethylene_aligned.xyz
xyzsdf/__init__.py
xyzsdf/errors.py
xyzsdf/py.typed
xyzsdf/units.py
xyzsdf.egg-info/PKG-INFO
xyzsdf.egg-info/SOURCES.txt
xyzsdf.egg-info/dependency_links.txt
xyzsdf.egg-info/entry_points.txt
xyzsdf.egg-info/requires.txt
xyzsdf.egg-info/top_level.txt
xyzsdf/align/__init__.py
xyzsdf/align/bonding.py
xyzsdf/align/correspondence.py
xyzsdf/align/pipeline.py
xyzsdf/cli/__init__.py
xyzsdf/cli/align.py
xyzsdf/cli/apply.py
xyzsdf/cli/db.py
xyzsdf/formats/__init__.py
xyzsdf/formats/cube.py
xyzsdf/formats/sdf.py
xyzsdf/formats/xyz.py
xyzsdf/structure/__init__.py
xyzsdf/structure/fingerprint.py
xyzsdf/structure/geometry.py
xyzsdf/transform/__init__.py
xyzsdf/transform/fit.py
xyzsdf/transform/rigid.py