Consider how to output the annotated XYZ structure along with what optimizations should be done

ReliaSolve / Molprobity2

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Consider how to output the annotated XYZ structure along with what optimizations should be done #64

Closed russell-taylor closed 3 years ago

russell-taylor commented 3 years ago

This is a step towards deciding what needs to be filled in so that we can fill it in from Hydrogenate. An alternative is to look at what the optimization needs.