geomm.rmsd module

geomm.rmsd.calc_rmsd(ref_coords, coords, idxs=None)

Calculate the RMSD between the reference and query coordinates.

Parameters

• ref_coords (arraylike) – The refence coordinates that will be aligned to.

• coords (arraylike) – The coordinates that will be rotated to match ref_coords.

• idxs (arraylike of int) – Indices of the atoms in the coords to actually compute the RMSD for.