Polytope formalism offers a new way to chart chemical space
Framework can investigate regions of chemical space that are normally inaccessible, painting a clearer picture of how molecules can form, transform and interconvert
The polytope formalism – originally developed to systematically describe stereoisomerism – has now been expanded to explore the exact arrangement and connection of atoms within a molecule, aka molecular constitution. The unconstrained nature of the formalism allows it to explore regions of inaccessible to other methods.