| import argparse |
| from PhysDock.data.generate_system import generate_system |
|
|
| if __name__ == '__main__': |
| parser = argparse.ArgumentParser(description='PhysDock Redocking Data Preparation') |
| parser.add_argument('--receptor_pdb_path', type=str, required=True, help='Receptor PDB file path') |
| parser.add_argument('--ligand_sdf_path', type=str, required=True, help='Input ligand SDF file path') |
| parser.add_argument('--ligand_ccd_id', type=str, required=True, help='Ligand CCD ID') |
| parser.add_argument('--systems_dir', type=str, required=True, help='Output directory for system pickle files') |
| args = parser.parse_args() |
| generate_system( |
| receptor_pdb_path=args.receptor_pdb_path, |
| ligand_sdf_path=args.ligand_sdf_path, |
| ligand_ccd_id=args.ligand_ccd_id, |
| systems_dir=args.systems_dir, |
| ) |
|
|
