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Fixed no custom directory used on .mol2 files.
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scripts/multi_component_hydrogen_bond_propensity/multi_component_hydrogen_bond_propensity_report.py

Lines changed: 1 addition & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -413,14 +413,12 @@ def main(structure, work_directory, failure_directory, library, csdrefcode):
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args = parser.parse_args()
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refcode = False
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args.directory = os.path.abspath(args.directory)
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if not os.path.isfile(args.input_structure):
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if len(str(args.input_structure).split('.')) == 1:
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refcode = True
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else:
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parser.error('%s - file not found.' % args.input_structure)
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if not refcode:
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args.directory = os.path.dirname(os.path.abspath(args.input_structure))
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elif not os.path.isdir(args.directory):
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os.makedirs(args.directory)
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if not os.path.isdir(args.coformer_library):

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