2022-12-08 Mitchell/Wagner Check-in meeting notes

General updates

• JW – Bespokefit release with connectivity filter is out

• JW – Forcebalance updates are a bit of a battle, near the end (release expected in the next few days)

• JW – OpenFF has a holiday shutdown Christmas - New years day

• JW – Your main priority this month should be working on nagl docs with Lily.

  • JM – LW and I will meet Tuesday

• JW reviewed some PRs, approved all except mapped smiles one.

Todos

1. (medium) Update bespokefit to work with Toolkit 0.11.0

2. (medium) Toolkit docs cleanup

3. (medium) Centralized examples (from)

   1. (high) bespokefit protein-ligand or ligand-in-water example

4. (medium) Centralized OpenFF “book” docs

5. (medium) Toolkit revised user guide (+-unifying/centralizing package user guides)

6. (medium) Come up with “milestones” for making first of three videos this year (like, “first video on covid spike protein and small molecule, filmed this day, edited in that range, etc…”)

7. (medium) bibtex blocks for website “how to cite” page on

8. (low) Propose policy for using GH citation machinery

9. (low) Check main website for broken links

10. (low) Conda env yamls for each release (automated inside of Toolkit’s single-file-installer action)