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Merge pull request #22 from ccdc-opensource/mchbp_2023.1
New directory layout multiple platforms NO_JIRA
2 parents d35fea4 + 9c9bc66 commit 941748d

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scripts/multi_component_hydrogen_bond_propensity/multi_component_hydrogen_bond_propensity_report.py

Lines changed: 7 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -364,14 +364,13 @@ def main(structure, work_directory, library, csdrefcode):
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if __name__ == '__main__':
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# Set up the necessary arguments to run the script
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# For CSD 2023.1
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if sys.platform == 'win32':
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ccdc_coformers_dir = os.path.join(
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io.csd_directory(),
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os.pardir, os.pardir,
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'ccdc-software',
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'mercury',
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'molecular_libraries',
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'ccdc_coformers')
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ccdc_coformers_dir = os.path.join(
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io.csd_directory(),
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os.pardir, os.pardir,
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'ccdc-software',
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'mercury',
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'molecular_libraries',
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'ccdc_coformers')
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# CSD 2022.3 or earlier
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if not os.path.exists(ccdc_coformers_dir):
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if sys.platform == 'win32':

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