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PolyatomicComplexes
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Complexity
Churn
Issues
A
polyatomic_complexes\experiments\experiment_runner.py
20 2 -
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.github\workflows\build.yml
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setup.py
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polyatomic_complexes\src\complexes\polyatomic_complex_cls.py
0 1 -
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polyatomic_complexes\tests\test_polyatoms.py
4 2 -
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polyatomic_complexes\experiments\metrics.py
1 2 -
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.github\ISSUE_TEMPLATE\reviewer_feedback.yml
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.github\workflows\joss-compile.yml
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polyatomic_complexes\src\experiment\process_esol.py
8 1 -
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.github\workflows\build_graph.yml
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polyatomic_complexes\src\experiment\process_lipophilicity.py
8 1 -
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polyatomic_complexes\__init__.py
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polyatomic_complexes\tests\test_small_quantum.py
0 7 -
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polyatomic_complexes\tests\test_large_geom.py
6 13 -
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.github\workflows\documentation.yml
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polyatomic_complexes\tests\test_kchains.py
19 13 1
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polyatomic_complexes\src\complexes\build_atom_lookup.py
2 2 1
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polyatomic_complexes\src\complexes\general_utils.py
29 3 1
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polyatomic_complexes\experiments\gaussian_process.py
11 3 1
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polyatomic_complexes\src\complexes\polyatomic_geometry.py
11 2 1