@@ -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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-
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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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