Drafting part of the backend for automated benchmarking. The scope here is to look at a QCArchive record and make an educated estimate of whether or not the output from quantum chemistry is sufficiently different from the SMILES/CMILES representation to invalidate it for benchmarking purposes. There will be many ways of doing this; my first pass is just throwing the OpenEye toolkit at it and seeing if something sensible comes out.
CI for this idea won't pass until QCSubmit is on Anaconda or I hack together a temporary workaround. I will also be adding an example notebook that shows off this approach
Description
Drafting part of the backend for automated benchmarking. The scope here is to look at a QCArchive record and make an educated estimate of whether or not the output from quantum chemistry is sufficiently different from the SMILES/CMILES representation to invalidate it for benchmarking purposes. There will be many ways of doing this; my first pass is just throwing the OpenEye toolkit at it and seeing if something sensible comes out.
Most of the discussions for context have happened elsewhere, but https://github.com/openforcefield/cmiles/issues/36 is the sort of case we are looking to catch (among others).
Todos
Notable points that this PR has either accomplished or will accomplish.
Questions
Status