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AntonOresten authored Jul 19, 2024
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AssigningSecondaryStructure provides a way to assign loops, helices, and strands to protein backbones using a simplified version of the [DSSP](https://swift.cmbi.umcn.nl/gv/dssp/) algorithm.

Both the [BioStructures.jl](https://github.com/BioJulia/BioStructures.jl) and [ProteinSecondaryStructures.jl](https://github.com/m3g/ProteinSecondaryStructures.jl) packages provide interfaces for more sophisticated secondary structure assignment, but they both call the [DSSP_jll.jl](https://docs.juliahub.com/General/DSSP_jll/stable/) binary under the hood, which requires writing structures to a file, leading to significant overhead.
Both the [BioStructures.jl](https://github.com/BioJulia/BioStructures.jl) and [ProteinSecondaryStructures.jl](https://github.com/m3g/ProteinSecondaryStructures.jl) packages provide interfaces for more sophisticated secondary structure assignment, but they both call the [DSSP_jll.jl](https://docs.juliahub.com/General/DSSP_jll/stable/) binary under the hood, which requires writing structures to a file with significant overhead.

## Installation

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```julia
julia> using AssigningSecondaryStructure

julia> using Backboner # package with an extension that adds support for PDB files

julia> assign_secondary_structure("test/data/1ASS.pdb") # 1 chain
1-element Vector{Vector{Int64}}:
[1, 1, 1, 3, 3, 3, 1, 1, 1, 1 3, 3, 3, 3, 3, 3, 3, 1, 1, 1]
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[1, 1, 1, 1, 3, 3, 3, 3, 3, 3 2, 2, 2, 2, 2, 2, 2, 1, 1, 1]
```

The `assign_secondary_structure` function can also take a vector of atom coordinate arrays of size (3, 3, L), in cases where the atom coordinates are already loaded. The first axis is for the x, y, and z coordinates, the second axis is for the atom types (N, CA, C), and the third axis is for the residues.
Without Backboner, `assign_secondary_structure` takes a vector of atom coordinate arrays of size (3, 3, L), in cases the atom coordinates are already loaded. The first axis is for the x, y, and z coordinates, the second axis is for the atom types (N, CA, C), and the third axis is for the residues.

## Acknowledgements

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@JuliaRegistrator register

Release notes:

  • Update get_oxygen_positions and get_hydrogen_positions to pad with NaNs directly to match the input chain length.

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Registration pull request updated: JuliaRegistries/General/111351

Tagging

After the above pull request is merged, it is recommended that a tag is created on this repository for the registered package version.

This will be done automatically if the Julia TagBot GitHub Action is installed, or can be done manually through the github interface, or via:

git tag -a v0.4.1 -m "<description of version>" 6e44416edecbfe3eef7efe223d1c7ee1eac148f0
git push origin v0.4.1

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