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annotate_sse() only works for single chains #444

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padix-key opened this issue Dec 1, 2022 · 0 comments · Fixed by #448
Closed

annotate_sse() only works for single chains #444

padix-key opened this issue Dec 1, 2022 · 0 comments · Fixed by #448

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@padix-key
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padix-key commented Dec 1, 2022

The circumstance that structure.annotate_sse() only annotates a single protein chain makes it usage more complicated for multimers. It would be convenient if the function could annotate multiple chains at once.

Furthermore, DSSPApp.annotate_sse() does not give the correct number of SSEs for a mult-chain structure. For example:

import biotite.structure as struc
import biotite.structure.io.mmtf as mmtf
import biotite.database.rcsb as rcsb
import biotite.application.dssp as dssp


mmtf_file = mmtf.MMTFFile.read(rcsb.fetch("1A3N", "mmtf", "."))
atoms = mmtf.get_structure(mmtf_file, model=1)
atoms = atoms[struc.filter_canonical_amino_acids(atoms)]
sse = dssp.DsspApp.annotate_sse(atoms)
assert len(sse) == struc.get_residue_count(atoms)

gives an AssertionError

@padix-key padix-key changed the title structure.annotate_sse() is works for single chains annotate_sse() only works for single chains Dec 1, 2022
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