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ccdutils
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pdbeccdutils\scripts\process_components_cif_cli.py
36 27 -
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.github\workflows\tests.yml
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pdbeccdutils\scripts\setup_pubchem_library_cli.py
3 7 -
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pdbeccdutils\core\ccd_reader.py
48 22 -
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pdbeccdutils\__init__.py
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.pre-commit-config.yaml
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pdbeccdutils\core\depictions.py
51 16 -
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pdbeccdutils\tests\test_inchi_key_matches.py
2 5 -
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pdbeccdutils\core\exceptions.py
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.gitlab-ci.yml
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pdbeccdutils\helpers\conversions.py
6 2 -
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pdbeccdutils\core\models.py
7 12 -
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.github\workflows\documentation.yml
 8 -
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pdbeccdutils\helpers\mol_tools.py
20 2 -
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doc\conf.py
4 14 -
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pdbeccdutils\tests\test_parity.py
1 6 -
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pdbeccdutils\tests\test_load_eoh_cif.py
11 5 -
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pdbeccdutils\tests\conftest.py
3 3 -
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pdbeccdutils\computations\parity_method.py
13 8 -
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pdbeccdutils\helpers\cif_tools.py
10 1 -