2022-09-21 Mitchell/Wagner Check-in meeting notes

General updates

• JW – Mon Oct 3/ Tuesday Oct 4 @ 4 PM Los Angeles, and recurring every 2 weeks therefter - AUS/USA tea?

  • JM – Sounds good.

  • (JW made event and sent invites)

• Permanent: Sprint planning

  • (Done)

• JM – I’ll need PRs 1400 and 1404 for the PTM workshop

  • JW – Ok, I’ll plan on an OFFTK release on Friday

• JW – At least 24 hours before PTM workshop, could you update this page with:

  • Zoom link from adjacent private page

  • Install instructions

  • Any materials that need to be downloaded (notebook, structures)

  • A binder link that opens the notebook online in case people have install issues (ex the biopolymer pre-alpha)

• PTM notebook review

  • JW – Could offer alternatives for the inputs - Especially the complex RDKit part.

To dos

1. (high) Resolve feedback on BespokeFit PR and make discussed change

2. (high) Prepare material for Bespokefit workshop (materials from last time)

3. (high) Prepare material for PTM/advanced toolkit use workshop

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

5. (medium) Centralized examples (from)

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

6. (medium) Centralized OpenFF “book” docs

7. (medium) Toolkit docs cleanup

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

9. (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…”)

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

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

12. (low) Check main website for broken links

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