2026.01.21 Cole Lab Check-In (Aus) Meeting Notes

Lily Qus

LW

• LW: Plans for general fitting?

  • FC/DC Moving back to this soon. Plans for fitting package?

  • LW: Package mainly targets LJ fitting but now a good time to have input on it.

• Overall conclusion: Meeting soon to synchronise efforts on general fits.

Faster SMARTS Matching

NM

• NM: MergeQueryHs allows much faster SMARTS matching. Who should I contact in OpenFF?

• LW: Comment on the issue as a first step.

Bespokefit Production Protocol

FC

• LW: Surprised by how good Espaloma has been throughout

  • FC: Yes, very solid baseline.