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molecule categorizer: fix

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This commit is contained in:
KoroLion 2024-05-19 17:41:50 +04:00
parent 6239879802
commit 547a0b32de
4 changed files with 26781 additions and 2142 deletions
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2
sem1/PhysicalFoundationsOfMolecularElectronics/categorize_water_molecules_by_distance.py
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@ -176,7 +176,7 @@ def main(pdb_filename: str) -> None:
logger.info("Saving IDs of a far water molecules to 'far_water_molecules.json'")
save_atom_ids_to_file(
atoms=result.close_water_molecules, filename="far_water_molecules.json"
atoms=result.far_water_molecules, filename="far_water_molecules.json"
)

2
sem1/PhysicalFoundationsOfMolecularElectronics/close_water_molecules.json
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2
sem1/PhysicalFoundationsOfMolecularElectronics/far_water_molecules.json
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28917
sem1/PhysicalFoundationsOfMolecularElectronics/test_molecule_categorizer.py
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