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
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