2021-04-07 Wagner Mitchell Check in

When releasehistory was converyted to markdown, some of the old notes (which are being kept in rst format) look weird (section headings aren’t appropriately sized)

• JW – This is totally fine and almost unnoticeable

JW – Docutils and Myst had incompatible releases this week. I’ve pinned docutils to 0.16 until resolved.

• Add hydrogens in Molecule.from_rdkit (#762) · openforcefield/openff-toolkit@e40adde

• Parent issue at

Examples helper script

• Where should examples_helper subdirectory live? Need to modify system PATH at runtime if it’s in top level dir of OpenFF toolkit

  • JW – Let’s put it in openff/toolkit/utils/examples_helper

• JM – OK to include GROMACS in some examples? It’s not on conda-forge so I’ll need to pull it from bioconda

  • JW – This is fine and probably actually helpful for us to keep an eye on the user experience.

JM – Will work on tying CI into the PR, open for review once it’s done.

JW – In the next week or two, we can review the existing examples in preparation for larger overhaul.