Ongoing Work:

Transformations and Mixture Processing.

The procedure:

• Perform the enumeration of an MTZ specification. After each reaction, "color" the product atoms (with named properties).

• For each final molecule, break the product into a "core" plus "substituent", based on the overall colorings of the nodes.

  Label the substituents based on the color of the node to which it used to be connected.

• Finally, reduce the enumeration to a small set of "core" structures, plus substituent lists.

  UGI Reaction example
  Diels-alder example

Even more clever:

• For regular mixtures, perform the reaction once for each given starting reactant.

  Track the reactant through the sequence, identify which substituent positions in the product are determined by this reactant.