guess_connectivity

qcelemental.molutil.guess_connectivity(symbols, geometry, threshold=1.2, default_connectivity=None)

Finds connected atoms based off of a covalent radii metric.

Parameters:

• symbols (ndarray) – The molecular symbols (e.g., ‘Zr’, ‘C’)

• geometry (ndarray) – The molecular geometry in Bohr

• threshold (float) – Tunes the covalent radii metric safety factor.

• default_connectivity (Optional[float]) – Provides a default connectivity value

Returns:

Provides a list of connected atoms, or optionally a list of connected atoms and default connectivity if provided.

Return type:

List[Union[Tuple[int, int], Tuple[int, int, float]]]