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b2cb4a0 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 | #!/usr/bin/env python3
"""Run SimpleFold structure prediction from the packaged ModelScope layout."""
from __future__ import annotations
import argparse
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))
from inference import predict_structures_from_fastas
def build_parser() -> argparse.ArgumentParser:
parser = argparse.ArgumentParser(description="Run SimpleFold structure prediction.")
parser.add_argument("--simplefold_model", default="simplefold_100M")
parser.add_argument("--ckpt_dir", default="weight")
parser.add_argument("--output_dir", default="outputs/minimal_inference")
parser.add_argument("--num_steps", type=int, default=10)
parser.add_argument("--tau", type=float, default=0.01)
parser.add_argument("--no_log_timesteps", action="store_true")
parser.add_argument("--fasta_path", default="examples/minimal.fasta")
parser.add_argument("--nsample_per_protein", type=int, default=1)
parser.add_argument("--plddt", action="store_true")
parser.add_argument("--output_format", default="mmcif", choices=["pdb", "mmcif"])
parser.add_argument("--backend", default="torch", choices=["torch", "mlx"])
parser.add_argument("--seed", type=int, default=42)
return parser
def main() -> None:
args = build_parser().parse_args()
predict_structures_from_fastas(args)
if __name__ == "__main__":
main()
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