David L. Mobley

We would also want to filter somewhat first, or at least somewhat more highly than typical QCA datasets, since a lot of this will contain rather unusual chemistry relative to...

There was sort of a related issue that came up in Slack. Maybe we should do some quick chemistry sanity checks (does valence appear complete, for example) at the same...

Also we should put in a PDF of the Roche molecules at the same time.

I certainly haven't done anything to configure that; perhaps auto-generated from GitHub.

Seems like, on our end, we should rename so they all have consistent and helpful names that clearly indicate they are related to OpenFF (e.g. `OpenFF` at the beginning of...

What about a way for US to tag data that we used in a release even if the dataset was not complete? e.g. suppose we'd run a dataset in which...

OK, perfect. @yudongqiu can we make sure to pull all the data actually used for fitting for release-1 into a collection?

@yudongqiu -- I was thinking mainly of an easy way to pull the molecules (and only those molecules) utilized in fitting, however much they contributed to the fit (but not...

I'd like to see them prefixed with OpenFF because it makes it easy to know what they are. But I am not aware of other conventions yet, though we should...

I believe i took these from the Jeong-Cheatham parameters, specifically that file. But it's worth checking -- I probably documented it in a pull request somewhere but cannot easily find...