Can JUMBO draw 3-D molecular structures?
CML can hold 3-D molecular information in a variety of ways: • 3-D cartesian coordinates • fractional coordinates • Z-matrix • Crystallographic Unit Cell • Molecular symmetry • Space group symmetry JUMBO can use the first two to create single molecules but does not yet apply crystal or molecular symmetry. I shall probably develop a simple pcaking diagram generator since I need that to test CML, but it’s unlikely to generate a crystallochemical unit, or calculate intermolecular contacts. Remember that JUMBO is not intended to duplicate systems which already exist. It’s likely that JUMBO will evolve to support the simple interrogation of molecular components (e.g. ATOMS and BONDS can be selcted and used for creating further markup). I am not going to add rendering to JUMBO, but others are welcome to subclass it for that purpose.
