From Product Enumerator To 4GL

  • Need a common data language so the output from one module can be used as input to others.

  • Since our domain is combinatorial chemistry, our primary data unit is not a molecule, but rather, a set of molecules which are in some way related.

  • This could be a product set resulting from combinatorial synthesis, the result of a substructure search, or a list of monomers in a synthesis matrix.

  • Data representation uses XML. Molecules, molecule sets, sets of sets, and the relationship among molecules in a set all have an XML representation.

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