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Arg type hint NO_JIRA
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scripts/multi_component_hydrogen_bond_propensity/multi_component_hydrogen_bond_propensity_report.py

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@@ -226,7 +226,6 @@ def get_mc_scores(propensities, identifier, ignore_intra:bool):
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max_keys = ['A:A*', 'B:B*', 'A:B', 'B:A'] if max_sc in AA_intra_propensities or max_sc in BB_intra_propensities \
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else ['A:A', 'B:B', 'A:B', 'B:A']
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return [round((max_mc - max_sc), 2),
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max_keys[max_list.index(max(max_list))],
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round(max_mc, 2),
@@ -439,7 +438,7 @@ def main(structure, work_directory, failure_directory, library, csdrefcode, igno
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default=ccdc_coformers_dir)
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parser.add_argument('-f', '--failure_directory', type=str,
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help='The location where the failures file should be generated')
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parser.add_argument('-i', '--ignore_intra', action='store_true', default=False,
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parser.add_argument('-i', '--ignore_intra', type=bool, action='store_true', default=False,
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help='Ignore intramolecular hydrogen bonds when ranking pairs')
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parser.add_argument('--force_run_disordered', action="store_true",
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help='Forces running the script on disordered entries. (NOT RECOMMENDED)', default=False)

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