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charnley / rmsd

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
BSD 2-Clause "Simplified" License
495 stars 114 forks source link

Benjs suggested updates #68

Closed benjfitz closed 1 year ago

benjfitz commented 3 years ago

Mostly white space updates, Parameters/Returns updates, changed makeQ and makeW to have quaternion_ in front

KPLauritzen commented 3 years ago

Hi @benjfitz

Your change in naming impacts the tests. You should update the tests here https://github.com/charnley/rmsd/blob/master/tests/test_quaternion.py#L59 to call the new method names.

benjfitz commented 3 years ago

Hi @benjfitz

Your change in naming impacts the tests. You should update the tests here https://github.com/charnley/rmsd/blob/master/tests/test_quaternion.py#L59 to call the new method names.

Thanks @KPLauritzen, I made those changes tonight.