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Refactor DSSPApp and annotate_sse() #448

Merged
merged 10 commits into from Dec 9, 2022
Merged

Refactor DSSPApp and annotate_sse() #448

merged 10 commits into from Dec 9, 2022

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padix-key
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Fixes #444.

Changes in application.DSSPApp:

  • Fix DSSP app for missing residues and chain boundaries

Changes in structure.annotate_sse():

  • Higher performance due to more vectorization
  • Multiple chains can be annotated using a single function call
  • chain_id parameter is deprecated
  • Non-peptide residues obtain '' as SSE.

Changes in structure.CellList:

  • get_atoms() and get_atoms_in_cells() accept empty query coordinates

@padix-key padix-key merged commit c6d7478 into biotite-dev:master Dec 9, 2022
@padix-key padix-key deleted the issue-444 branch March 14, 2023 14:10
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Successfully merging this pull request may close these issues.

annotate_sse() only works for single chains
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