Is your feature request related to a problem? Please describe.
I would like to have a utility function to calculate the (Kabsch) RMSD between two OPI Structure Objects. The implementation should be relatively straight forward with numpy.
Describe the solution you'd like
A static function in Structure.get_rmsd(structure1, structure2) that implements the Kabsch RMSD with numpy. The actual implementation could be in the utils folder and the static function would be for visibility.
Describe alternatives you've considered
Alternatively we could add https://github.com/RMeli/spyrmsd as an optional dependency to have more sophisticated RMSD functions.
Is your feature request related to a problem? Please describe.
I would like to have a utility function to calculate the (Kabsch) RMSD between two OPI
StructureObjects. The implementation should be relatively straight forward with numpy.Describe the solution you'd like
A static function in
Structure.get_rmsd(structure1, structure2)that implements the Kabsch RMSD with numpy. The actual implementation could be in theutilsfolder and the static function would be for visibility.Describe alternatives you've considered
Alternatively we could add https://github.com/RMeli/spyrmsd as an optional dependency to have more sophisticated RMSD functions.