poli.core.util.proteins.mutations.find_closest_wildtype_pdb_file_to_mutant

poli.core.util.proteins.mutations.find_closest_wildtype_pdb_file_to_mutant(wildtype_pdb_files: List[Path], mutated_residue_string: str, return_hamming_distance: bool = False) → Union[Path, Tuple[Path, int]]

Find the closest wildtype PDB file to a given mutant residue string.

Parameters

• wildtype_pdb_files (List[Path]) – A list of paths to wildtype PDB files.

• mutated_residue_string (str) – The mutated residue string.

• return_hamming_distance (bool, optional) – If True, return the hamming distance along with the best candidate PDB file. Default is False.

Returns

If return_hamming_distance is True, returns a tuple containing the best candidate PDB file and the hamming distance. Otherwise, returns the best candidate PDB file.

Return type

Union[Path, Tuple[Path, int]]

Raises

ValueError – If no PDB file of the same length as the mutated residue string is found.