# chemcoord.xyz_functions.allclose¶

chemcoord.xyz_functions.allclose(a, b, align=False, rtol=1e-05, atol=1e-08)[source]

Compare two molecules for numerical equality.

Parameters: a (Cartesian) – b (Cartesian) – align (bool) – a and b are prealigned along their principal axes of inertia and moved to their barycenters before comparing. rtol (float) – Relative tolerance for the numerical equality comparison look into numpy.allclose() for further explanation. atol (float) – Relative tolerance for the numerical equality comparison look into numpy.allclose() for further explanation. bool