get_coordinates

get_coordinates(mol, index)

Get the 3D coordinates of an atom from an RDKit molecule.

Parameters:

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

• index (int) – Index of the atom whose coordinates are to be retrieved.

Returns:

A 1D array of shape (3,) containing the x, y, z coordinates of the atom.

Return type:

numpy.ndarray