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

Describe the problem

Ben

• BP: list of bad ids identified

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