2023-04-12 Mitchell/Wagner Check-in meeting notes

General updates

• JW — Annual meeting talk prep

  • https://docs.google.com/presentation/d/1ErRATwIlkQvjynz_6QAqeYQ36nPqOCR9-JfGbXoiDpI/edit#slide=id.g22d77b3934f_0_147

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Trello

Issue/PR clearance

• JM - Can we talk about from_pdb stereochem?

  • JM - I think we should raise an exception when a unique molecule has different stereochemistry to the molecule produced by from_pdb

  • JW - I will implement this

• JW — Example update with Topology.from_pdb?

  • (Approved)

• JM - openff-toolkit-examples pdbfixer dep. MForster says this is perfect for new people.

  • JW – Good idea

  • https://github.com/conda-forge/openff-toolkit-feedstock/pull/45

To dos

1. (medium) Centralized OpenFF “book” docs

2. (medium) Centralized examples (from)

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

3. (medium) Toolkit docs cleanup

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

5. (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…”)

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

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

8. (low) Check main website for broken links

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