Ongoing Work:

Transformations and Mixture Processing.

Visualization of mixtures is a major problem.

• Enumeration produces immensely long SMILES, and complex depictions.

• The reaction specification (MTZ/VCL) doesn't give a feel for commonality or substituent character of a mixture expression.

• Hence, a goal for visualization is to process and reduce the enumeration to a markush-like representation.

The big trick:

• Recognize that any product molecule from a transformation will have the same core structure as the transformation specification. huh?!?

  In effect, you get a common subgraph, with a graph-invariant labelling of the atoms, as part of the output of a transformation.