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What info would be useful? LibraryCharge assignments? CIMH initial charges and chargeincrements (so, more than just "final charge" values? Entire NN structure?

Return a modified Topology or create a new ParameterizationRecord object?

What to do about "duplication" of info? Molecules have charges, and also systems. Should we deduplicate? Who should keep final charges?

• Should start by defining what it should do/API needs --

  • Matt's "row labels"

• • Matt could also use a Topology + FF → charges function

  • Simon's needs?

    • When validating AM1-BCC impl, I wanted to put molecule through a ParameterHandler and just get the charges back. It’s a pain to back-map charges from system to original molecule. Eventually I want a mapping from system to original parameters.
      

• particle index --> ParameterType? (LibraryCharges is one-to-many