There is currently only one available toolkit, Molecule. The following is a list of available Molecule toolkit components with a brief description of each. Detailed documentation for each component (if available) is linked to the component name in the list.
Also, genlib -i will list a synopsis of available interfaces while genlib -I will list implementations.
- Basic support for atoms: atom name, atomic symbol, atom type.
- Basic bond support: bond order, connected atoms.
- Basic xyz-coordinate support. Used in conjunction with CoordSet.
- Support for coordinate sets (structure ensembles, trajectories, or single structures).
- Support for associating annotations with Molecules.
- Construction of Molecules from PDB files, or writing PDB file descriptions from Molecule objects.
- Residue types, numeric IDs.