get_geometry_from_mol

get_geometry_from_mol(mol, central_idx, tol=15, verbose=False)

Determine the bonded geometry of a central atom based on atomic positions from an RDKit molecule.

Parameters:

• mol (rdkit.Chem.rdchem.Mol) – RDKit molecule object.

• central_idx (int) – Index of the central atom in the molecule.

• tol (float, optional, default=15) – Tolerance for angle comparison in degrees.

• verbose (bool, optional, default=False) – If True, prints additional debugging information.

Returns:

• geometry_name (str) – The determined geometry of the central atom, or “Undetermined” if not within tolerance.

• n (int) – Number of neighboring atoms.