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Filtering

MT

• Github link macro
  link https://github.com/openforcefield/yammbs/pull/44

• MT – Some loose end about why alkyne pattern hits different stuff than checkmol patterns. We could delve in but I don’t think it’s super significant.

• LM – LGTM

Atom ordering bug

LM

• LW – Will there be a problem if two “molecules” are added with different mapped smileses but identical inchis?

• MT – In conformer array, each row is indexed by its atom ordering. I can’t say confidently though that there are safeguards in place to keep that bad state from happening. I should check this.

• LW – May start happening as we start assembling/combining datasets. So should be a thing we check for the future.

• MT – Good call, will add to trello.

Torsion datasets

MT

Good torsion dataset to pull from? Might filter out a subset of molecules for scale convenience. Right now I think we’re just storing OptimizationDatasets, but now I’ll need to start storing TorsionDriveDatasets. Should I expect to have Optimization and TorsionDrive data in the same store?

• LW – I don’t think so. You can’t really do unconstrained opts wiht torsiondrives, since TDs need to be constrained/don’t like that.

• LW – For dataset choice, the most recent supplement torsiondrive dataset is reasonably small. BW, are there any where the torsiondrive hasn’t finished a full scan?

General discussion