from __future__ import annotations from pathlib import Path from typing import Any, Dict from Bio.PDB import MMCIFParser, PDBParser def load_structure(path: str | Path, structure_id: str = "target") -> Any: """Load PDB or mmCIF structure object using Biopython.""" source = Path(path) suffix = source.suffix.lower() if suffix in {".pdb", ".ent"}: parser = PDBParser(QUIET=True) return parser.get_structure(structure_id, str(source)) if suffix in {".cif", ".mmcif"}: parser = MMCIFParser(QUIET=True) return parser.get_structure(structure_id, str(source)) raise ValueError(f"Unsupported structure extension: {source}") def summarize_structure(path: str | Path) -> Dict[str, int]: structure = load_structure(path) residues = [r for r in structure.get_residues() if r.id[0] == " "] atoms = list(structure.get_atoms()) chains = list(structure.get_chains()) return {"residue_count": len(residues), "atom_count": len(atoms), "chain_count": len(chains)}