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v0.1.0

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@AntonOresten AntonOresten released this 11 Nov 20:46
· 222 commits to main since this release

Release notes:

  • Added Backbone{N} type for storing coordinates of atoms in a backbone with N atoms per residue.
    • Added constructors for creating a backbone from residue locations and rotation matrices or quaternions
    • Added locs_and_rots function for converting backbone to locations of residues and their rotation_matrices.
    • Added add_oxygens function for estimating the oxygen positions in a backbone, based on the N, CA, and C positions.
  • Added Chain type for wrapping a backbone with additional information such as chain name and secondary structure.
  • Added Protein type for wrapping a vector of chains and allowing for accessing chains by name instead of just index in vector.
  • Added SecondaryStructure type with singleton instances Loop, Helix, and Strand for filling secondary structure vectors of chains.
  • Added assign_secondary_structure! function for assigning secondary structure to the chains of a protein.
  • Added IO functions for reading PDB files and loading them into proteins, and vice versa.
  • Added atom_coord_matrix function for getting all coordinates of a certain atom in a backbone.