.gitignore
CITATION.cff
LICENSE
QUICKSTART.md
README.md
THIRD_PARTY.md
pyproject.toml
.github/workflows/publish.yml
.github/workflows/tests.yml
docs/memback_overview.png
src/memback/__init__.py
src/memback/check_maps.py
src/memback/cli.py
src/memback/config.py
src/memback/create_map.py
src/memback/helpers.py
src/memback/pipeline.py
src/memback/sim_preparer.py
src/memback.egg-info/PKG-INFO
src/memback.egg-info/SOURCES.txt
src/memback.egg-info/dependency_links.txt
src/memback.egg-info/entry_points.txt
src/memback.egg-info/requires.txt
src/memback.egg-info/scm_file_list.json
src/memback.egg-info/scm_version.json
src/memback.egg-info/top_level.txt
src/memback/data/__init__.py
src/memback/data/data_pipeline.py
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src/memback/data/charmm_lipid_itps/APPC.itp
src/memback/data/charmm_lipid_itps/ASM.itp
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src/memback/data/mdp_files/step6.2_equilibration.mdp
src/memback/data/mdp_files/step6.3_equilibration.mdp
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src/memback/features/__init__.py
src/memback/features/calc_h_pos.py
src/memback/io/__init__.py
src/memback/io/itp_to_hdb.py
src/memback/io/read_sim_metadata.py
src/memback/model/memback_0.1.1_state_dict.pt
src/memback/models/__init__.py
src/memback/models/equivariant_memback.py
src/memback/structure_repair/__init__.py
src/memback/structure_repair/fix_chirality.py
src/memback/structure_repair/fix_clashes.py
src/memback/structure_repair/hydrogen_adder_gmx.py
src/memback/structure_repair/replace_ions.py
src/memback/structure_repair/replace_water.py
tests/conftest.py
tests/integration/test_backmapping_pipeline.py
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tests/unit/test_create_map.py
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tests/unit/test_hydrogen_adder.py
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