Flatom

Flatom is a Julia package for converting biomolecular structures to a minimal flat atom format with the following fields:

• element::Int8: element number
• category::Int8: structure category
  • 1: protein residue
  • 2: nucleic residue
  • 3: other (e.g. hetero)
• chainid::Int16: chain identifier
• resnum::Int32: residue number (can be optionally renumbered using the MMCIF file)
• resname::StaticStrings.StaticString{3}: 3-character alphanumeric residue name
• atomname::StaticStrings.StaticString{4}: 4-character alphanumeric atom name
• coords::StaticArrays.SVector{3,Float32}: 3D coordinates

Each atom in this format takes up 28 bytes of memory (not 27 for technical reasons).

Installation

using Pkg
Pkg.Registry.add(url="https://github.com/MurrellGroup/MurrellGroupRegistry")
Pkg.add("Flatom")