Our pre-QCPortal 0.50 training datasets don’t have CMILES associated with the Hessian calculations, making it impossible to load them directly as a BasicResultCollection, but they are able to be accessed using OptimizationResultCollection.to_basic_result_collection from the corresponding Optimization datasets Is it possible to add the CMILES now, without re-computing the dataset? If it is not possible, do we want to re-compute the datasets? If we don’t want to re-compute the datasets and can’t add CMILES, what do we want to happen if someone tries to load these datasets? What error message and/or workaround should we implement?
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