Calculate root-mean-square deviation (RMSD) between two sets of cartesian coordinates (XYZ or PDB format), using rotation (fx. Kabsch algorithm), atom reordering (fx. Hungarian algorithm), and axis reflections, resulting in the minimal RMSD.
Calculate Root-mean-square deviation (RMSD) of Two Molecules Using Rotation
The root-mean-square deviation (RMSD) is calculated, using Kabsch algorithm
(1976) or Quaternion algorithm (1991) for rotation, between two Cartesian
coordinates in either .xyz or .pdb format, resulting in the minimal
RMSD.
rmsd package is developed by Jimmy Charnley Kromann.
Source code: https://github.com/charnley/rmsd
