STANDARDSv3 | Trevor | DD: Trevor presents STANDARDS, discuss comments addressed, open floor discussion before we move to adopt TG: CMILES provenance info still unresolved; looking for a solution that doesn’t introduce complexity on top of QCArchive’s built-in approaches if possible DD: Not sure it’s possible to achieve the information structure we want without introducing some complexity on top, handled via a data access layer that encodes these STANDARDS BP: Thinking on an approach to support this more deeply within QCArchive DD: I don’t think this is a blocker for STANDARDSv3; think we could establish a working group for improving graph molecule support in the whole QC* stack, which would translate to better MM and ML support more generally BP: there is an MMSchema effort in MolSSI; this may be a good route to pursue for building out a representation that can be consumed by QC* JH: Tried building some WBO estimators from wavefunction data; not straightforward, relies on finnicky cutoff choices BP: thinking of building a table that stores connectivity, where there can be multiple records for a given molecule, storing provenance info for the tool that generated/interpreted out that connectivity from the geometry, wavefunction, etc. DD: think there is an opportunity to build a library that ties together QC mols to MM mols more generally, given interpretations from tools like RDKit, OpenEye, etc. Could then be used to populate the table that Ben suggested TG: connectivity, formal charge, if we had those, really could make the whole graph; could then use that instead of CMILES if desired 3 ayes, 2 abstain Adopted! JH: happy to walk through doc, bust out into issues primarily on QCSubmit, put together into STANDARDSv3 project board for execution
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