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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
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RMSD 95 Implementation #106

Open WhenMelancholy opened 3 months ago

WhenMelancholy commented 3 months ago

In alphafold 2, they use rmsd 95 (Cα root-mean-square deviation at 95% residue coverage) to measure the similiarity of two protein structures. This metric is more stable since there are some dynamic regions in the protein structures. Is there any plan to implement this metric? Thank you in advance!

charnley commented 3 months ago

Great idea. I am looking forward to reviewing the pull request.