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Calculate RMSD between sets of atoms as well as between structures #28

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samirelanduk opened this issue Oct 1, 2020 · 0 comments

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samirelanduk commented Oct 1, 2020

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 added the enhancement label

samirelanduk added a commit that referenced this issue


          RMSD (with sub-atom selection) (resolves #28)

dd85fd3

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