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samirelanduk / atomium

Python macromolecular parsing (with .pdb/.cif/.mmtf parsing and production)
https://atomium.bio
MIT License
102 stars 19 forks source link

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

Open samirelanduk opened 3 years ago

samirelanduk commented 3 years ago

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"))