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| import argparse |
| import multiprocessing |
| import sys |
| from pathlib import Path |
|
|
| ROOT = Path(__file__).resolve().parents[1] |
| if str(ROOT) not in sys.path: |
| sys.path.insert(0, str(ROOT)) |
|
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| from modules.datapipes.simplefold.process_mmcif import process |
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| if __name__ == "__main__": |
| parser = argparse.ArgumentParser(description="Process MMCIF data.") |
| parser.add_argument( |
| "--data_dir", |
| type=Path, |
| required=True, |
| help="The directory containing the MMCIF files.", |
| ) |
| parser.add_argument( |
| "--out_dir", |
| type=Path, |
| default="data", |
| help="The output directory.", |
| ) |
| parser.add_argument( |
| "--num-processes", |
| type=int, |
| default=multiprocessing.cpu_count(), |
| help="The number of processes.", |
| ) |
| parser.add_argument( |
| "--redis-host", |
| type=str, |
| default="localhost", |
| help="The Redis host, only used with --use-redis.", |
| ) |
| parser.add_argument( |
| "--redis-port", |
| type=int, |
| default=7777, |
| help="The Redis port, only used with --use-redis.", |
| ) |
| parser.add_argument( |
| "--use-redis", |
| action="store_true", |
| help="Use an external Redis CCD resource instead of local weight/ccd.pkl.", |
| ) |
| parser.add_argument( |
| "--ccd-path", |
| type=Path, |
| default=ROOT / "weight" / "ccd.pkl", |
| help="Path to the local CCD pickle file.", |
| ) |
| parser.add_argument( |
| "--use-assembly", |
| action="store_true", |
| help="Whether to use assembly 1.", |
| ) |
| parser.add_argument( |
| "--max-file-size", |
| type=int, |
| default=None, |
| ) |
| args = parser.parse_args() |
| process(args) |
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