atomic: Atomic structures

Atomic data, such as molecules read from a Protein Databank file, is managed in C++ data structures which are made available through the following equivalent Python classes:

  • AtomicStructure

  • Atom

  • Bond

  • Residue

  • Chain, which is based on StructureSeq which is in turn based on Sequence

Also lines between atoms depicting distances or missing segments of a protein backbone are represented as pseudobonds:

  • Pseudobond

  • PseudobondGroup

  • PseudobondManager

Efficient collections of molecular objects and molecular surfaces are also available

Atomic data classes