README.md

BackboneIdealization

Installation

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

Usage

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