Alexandra (Lexie) McIsaac

Ah I see, that makes sense. I copied some of this code to make a filter that discarded high-energy conformers. There, the atom ordering mattered, but if you're only using...

Hi, I wanted to revive this issue as I've run into this behavior again. It looks to me like you are definitely right that, if all the filter was doing...

The origin of the issue was that the k's for the sulfamide angles (a31 and a32) were optimizing to a very low value during force field optimization. We think this...

It won't let me upload the yaml with my full environment, but I'm using QCSubmit 0.54.0, installed today so everything should be up to date. I'm pretty sure the environment's...

cc @ntBre

I've gone through and checked that each optimization record has a corresponding hessian record with matching SMILES string and RMSD (all-atom, no symmetry check) < 0.00001 A. So it shouldn't...

Update: at @lilyminium 's suggestion I looked at the differences in the absolute coordinates, it looks like requiring a 1e-9 cutoff for the difference between coordinates in the two datasets...

Yeah that makes a lot of sense, if one rounds up and one rounds down, two numbers that differ in the 9th decimal place wouldn't pass that check (as you...

In my opinion I think we have to upgrade, as others have said we can't pin to a 2022 version forever, and I suspect people may not know to pin...

I'm having (maybe) the same issue for the SMILES `[H][C@]12[C@](C1([H])C(=O)N3C(C(C(C(C3([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([C@]4(C([C@@]2(C(C4([H])[H])([H])[H])[H])([H])[H])[H])[H]` with `openeye-toolkits 2024.1.1 ` that didn't have any errors with `2022.1`. I don't see a chiral nitrogen in this SMILES...