mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:34:46 +01:00
53 lines
1.3 KiB
Python
53 lines
1.3 KiB
Python
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import argparse
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from molecule import save_molecules_to_json, load_molecules_from_json
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from molecule import create_database, add_molecule_to_db, remove_database
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from feather_bench import FeatherBench
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parser = argparse.ArgumentParser(description="Benchmark Data Sets")
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parser.add_argument(
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'-s', '--set_type',
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choices=['light', 'medium', 'heavy'],
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default='light',
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help="Specify the type of data set: light (default), medium, or heavy."
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)
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args = parser.parse_args()
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if args.set_type == 'light':
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bench = 'FeatherBench'
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bench_title = "\n\nSelected Light Benchmark: {}\n\n".format(bench)
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elif args.set_type == 'medium':
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bench = 'BalanceBench'
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bench_title = "\n\nSelected Medium Benchmark: {}\n\n".format(bench)
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elif args.set_type == 'heavy':
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bench = 'TitanBench'
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bench_title = "\n\nSelected Heavy Benchmark: {}\n\n".format(bench)
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else:
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bench_title = "\n\nSelected Light Benchmark: {}\n\n".format(bench)
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db_name = '{}.db'.format(bench)
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# Save molecules to JSON
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#save_molecules_to_json(FeatherBench, 'FeatherBench.json')
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# Load molecules from JSON
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#loaded_molecules = load_molecules_from_json('FeatherBench.json')
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#print(loaded_molecules)
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#remove_database(db_name)
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create_database(db_name)
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for molecule in FeatherBench:
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add_molecule_to_db(db_name, molecule)
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