2021-05-06 QCArchive - Duplicate TorsionDrive troubleshooting meeting notes

Participants

Assess the state of the problem in which torsiondrives are missing optimizations, and in some cases duplicate torsiondrives exist that refer to the same optimizations
Determine if these issues affect recent submissions; judge if work is needed to prevent new cases
Decide on a remediation approach for existing cases

Item	Presenter	Notes
Describe the problem	Ben	BP: list of bad ids identified DD: fortunately it looks like the most recent case is 6 to 8 months ago; it may be the case that the server issue is addressed, but now we need to assess
Remediation approach	Ben	TG: Biphenyl set is impacted, features the 17… torsiondrives BP: querying the DB OpenFF Group1 Torsions OpenFF Gen 2 Torsion Set 5 Bayer SMRINOFF Coverage Torsion Set 1 OpenFF Gen 2 Torsion Set 2 Coverage 2 OpenFF Gen 2 Torsion Set 2 Coverage … Phenyl Benchmark TG: is there a way to fix the minimum energy lookup in the client? BP: the trouble is that the Torsiondrive Record is missing the optimization ids it should have. They exist in the DB, but the TD record doesn’t know that BP: solution for these cases we can proceed with: I will go through the 30 or so cases, find a matching Optimization for the Torsiondrive given the minimum energy recorded by that Torsiondrive not too hard to do, bit of a judgment call in some cases
WBO data	Trevor	TG: there are cases in some old datasets where the WBO results are missing; is this fixable too? BP: probably not, if it’s not present there, then it’s not anywhere TG: okay, will follow-up in Slack on some cases; may be worth figuring out how widespread the problem is across the whole DB e.g. does it only impact old datasets before a certain date

Ben Pritchard will pursue manual intervention for the ~30 cases identified in the server
Ben Pritchard will follow up with Trevor Gokey on how widespread the missing WBO problem is across all collections in the DB