bool OEMakeBoxMolecule(OEChem::OEMolBase& mol, const OEBoxBase& box)

Creates a molecule (mol) out of box. mol will have 8 carbon atoms, one at each corner of the box and a single bond between appropriate atoms.

Note that this molecule is in no way chemically valid. The purpose of this method is to create a molecule representing box that can be viewed in a molecular visualizer.