OTF Components

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.

Atom
Basic support for atoms: atom name, atomic symbol, atom type.
Bond
Basic bond support: bond order, connected atoms.
Coord
Basic xyz-coordinate support. Used in conjunction with CoordSet.
CoordSet
Support for coordinate sets (structure ensembles, trajectories, or single structures).
Molecule
Support for associating annotations with Molecules.
PDBio
Construction of Molecules from PDB files, or writing PDB file descriptions from Molecule objects.
Residue
Residue types, numeric IDs.