| |
| """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 |
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|
|
| 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 |
|
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|
|
| def main() -> None: |
| args = build_parser().parse_args() |
| predict_structures_from_fastas(args) |
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|
|
| if __name__ == "__main__": |
| main() |
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|
