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Add dihedral_side_chain()#827

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padix-key merged 2 commits intobiotite-dev:mainfrom
padix-key:chi-dihedrals
Sep 12, 2025
Merged

Add dihedral_side_chain()#827
padix-key merged 2 commits intobiotite-dev:mainfrom
padix-key:chi-dihedrals

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@padix-key padix-key commented Sep 9, 2025

This PR adds dihedral_side_chain() which analogous to dihedral_backbone() computes the side chain dihedral angles of amino acid residues. Furthermore the residue-level functions get_atom_name_indices() and get_all_residue_positions() are added.

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codspeed-hq bot commented Sep 9, 2025

CodSpeed Performance Report

Merging #827 will improve performances by 35.48%

Comparing padix-key:chi-dihedrals (830fc43) with main (6268d59)

Summary

⚡ 3 improvements
✅ 56 untouched

Benchmarks breakdown

Benchmark BASE HEAD Change
benchmark_structural_alphabet_methods[to_3di] 13.1 ms 10.3 ms +27.18%
benchmark_structural_alphabet_methods[to_protein_blocks] 8.9 ms 6.5 ms +35.48%
benchmark_superimpose[superimpose_structural_homologs] 39.4 ms 32.5 ms +21.23%

@padix-key padix-key marked this pull request as ready for review September 10, 2025 09:46
@padix-key padix-key merged commit f8b40d2 into biotite-dev:main Sep 12, 2025
24 checks passed
@padix-key padix-key deleted the chi-dihedrals branch October 14, 2025 08:50
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