CITATION.cff
LICENSE
MANIFEST.in
README.md
mkdocs.yml
pyproject.toml
requirements.txt
docs/api-reference.md
docs/contributing.md
docs/index.md
docs/installation.md
docs/limitations.md
docs/quickstart.md
docs/roadmap.md
docs/assets/readme/aquaporin-structure-v2.png
docs/assets/readme/coarse-grained-beads-v2.png
docs/assets/readme/residue-contact-map.png
docs/assets/readme/secondary-structure.png
docs/examples/analyze-contacts.md
docs/examples/build-molecular-graph.md
docs/examples/coarse-grain-protein.md
docs/examples/compare-nmr-models.md
docs/examples/export-pyg.md
docs/examples/index.md
docs/examples/pdb-to-graph-cg.md
docs/examples/pdb-to-pyg-ml.md
docs/user-guide/chemical-perception.md
docs/user-guide/coarse-graining.md
docs/user-guide/descriptors.md
docs/user-guide/ensembles.md
docs/user-guide/geometry.md
docs/user-guide/molecular-graphs.md
docs/user-guide/plotting.md
docs/user-guide/reading-files.md
docs/user-guide/selections.md
examples/graph_to_gnn.py
examples/legacy_utils.py
examples/pdb_to_pyg_ml.py
examples/tour.py
examples/data/1aml.pdb
examples/data/1fqy.pdb
examples/data/helix_201.xyz
molscope/__init__.py
molscope/__main__.py
molscope/chem.py
molscope/cif.py
molscope/cli.py
molscope/coarsegrain.py
molscope/contactmap.py
molscope/descriptors.py
molscope/dssp.py
molscope/elements.py
molscope/ensemble.py
molscope/graph.py
molscope/io.py
molscope/molecule.py
molscope/plotting.py
molscope.egg-info/PKG-INFO
molscope.egg-info/SOURCES.txt
molscope.egg-info/dependency_links.txt
molscope.egg-info/entry_points.txt
molscope.egg-info/requires.txt
molscope.egg-info/top_level.txt
notebooks/molscope_tour.ipynb
tests/test_chem.py
tests/test_cif_validation.py
tests/test_clustering.py
tests/test_coarsegrain.py
tests/test_contactmap.py
tests/test_descriptors.py
tests/test_dssp.py
tests/test_extras.py
tests/test_features.py
tests/test_graph.py
tests/test_io.py
tests/test_molecule.py
tests/validation/test_bonds_ref.py
tests/validation/test_dssp_ref.py
tests/validation/test_geometry_ref.py
tests/validation/test_invariants.py