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? BW (chat) – I was just going to say that I have filtered my second-to-last torsion drive set for charge issues, so I could send you that. I have not looked at whether the scans finished, to answer Lily's question. https://github.com/openforcefield/qca-dataset-submission/pull/354 LW – I’d be careful with those - Check for ring torsions that didn’t finish rotating. LW – Protein torsiondrives would be good as well, since they’re 2D as well.
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