https://github.com/murrellgroup/backboneidealization.jl

https://github.com/murrellgroup/backboneidealization.jl

Last synced: 4 months ago
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• Host: GitHub
• URL: https://github.com/murrellgroup/backboneidealization.jl
• Owner: MurrellGroup
• License: mit
• Created: 2025-02-13T11:19:40.000Z (over 1 year ago)
• Default Branch: main
• Last Pushed: 2025-04-17T17:59:38.000Z (about 1 year ago)
• Last Synced: 2025-04-18T08:10:43.742Z (about 1 year ago)
• Language: Julia
• Homepage:
• Size: 16.6 KB
• Stars: 0
• Watchers: 2
• Forks: 0
• Open Issues: 1
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

          
# BackboneIdealization

[![Build Status](https://github.com/MurrellGroup/BackboneIdealization.jl/actions/workflows/CI.yml/badge.svg?branch=main)](https://github.com/MurrellGroup/BackboneIdealization.jl/actions/workflows/CI.yml?query=branch%3Amain)

[![Coverage](https://codecov.io/gh/MurrellGroup/BackboneIdealization.jl/branch/main/graph/badge.svg)](https://codecov.io/gh/MurrellGroup/BackboneIdealization.jl)

## Installation

```julia

using Pkg

pkg"registry add https://github.com/MurrellGroup/MurrellGroupRegistry"

pkg"add BackboneIdealization"

```

## Usage

```julia

julia> using BackboneIdealization, ProteinChains, Backboner

julia> chain = pdb"1ASS"A;

[ Info: Downloading file from PDB: 1ASS

julia> idealized = idealize(chain, BackboneGeometry());

julia> round.(get_bond_lengths(idealized), digits=12)

455-element Vector{Float64}:

 1.46

 1.52

 1.33

 1.46

 1.52

 ⋮

 1.33

 1.46

 1.52

 1.33

 1.46

 1.52

```