Function write_pdb_models

flowdock/utils/visualization_utils.py:307–328

Write multiple models to a PDB file. :param results: Model results. :param out_path: Output path. :param b_factors: Optional B-factors.

(
    results,
    out_path: str = os.path.join("test_results", "debug.pdb"),
    b_factors: Optional[np.ndarray] = None,
)

def write_pdb_models(
    results,
    out_path: str = os.path.join("test_results", "debug.pdb"),
    b_factors: Optional[np.ndarray] = None,
):
    """Write multiple models to a PDB file.

    :param results: Model results.
    :param out_path: Output path.
    :param b_factors: Optional B-factors.
    """
    os.makedirs(os.path.dirname(out_path), exist_ok=True)
    with open(out_path, "w") as of:
        for mid, result in enumerate(results):
            protein = from_prediction(
                result["features"],
                result,
                b_factors=b_factors[mid] if b_factors is not None else None,
            )
            out_string = to_pdb(protein, model=mid + 1)
            of.write(out_string)
        of.write("END")


def write_conformer_sdf(