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verified publisher icon samirelanduk

Calculate RMSD between sets of atoms as well as between structures

Open samirelanduk opened this issue 5 years ago • 0 comments

Issue raised via Twitter.

Difficult currently as atoms are returned as just set objects - this would need to be changed, but doing so would open up other possibilities too.

Proposed Example Code

model1.atoms(name="CA").rmsd_with(model2.atoms(name="CA"))

samirelanduk avatar Oct 01 '20 18:10 samirelanduk