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Add superimposition method for homologous sequences #587

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merged 5 commits into from
Jun 5, 2024

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@padix-key padix-key commented Jun 5, 2024

This PR adds two superimposition methods:

  • superimpose_without_outliers() allows superimposition with iterative outlier removal to decrease the RMSD of the remaining atoms.
  • superimpose_homologs() finds corresponding atoms via sequence alignment and runs superimpose_without_outliers() afterwards. This function is quite robust for simply superimposing similar proteins/nucleic acids

to_sequence() is also added, primarily to get the sequences for superimpose_homologs()

@padix-key padix-key merged commit 560278e into biotite-dev:master Jun 5, 2024
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@padix-key padix-key deleted the superimpose branch June 10, 2024 15:21
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