2024-12-11 JCl/LW check-in

JCl: am I ok to go ahead with laptop purchase?

• LW: Sure, DLM has already approved.

• JCl: thinking of downgrading RAM from 24 → 16 GB

LW: *went over Genentech strategy document*

• LW: minimum product is the dataset/s. Additional deliverable is a way to index and search molecules – SMILES isn’t suitable. Also another goal of the position is long-term dataset storage and archival.

Clean versions of FF fitting datasets

• JCl: should we go back to the FF fitting repos and edit the READMEs to point to these?

  • LW: yes, sounds good – a link to Sage 2.2 below

JCl: brought up pyproject.toml and packaging best practices. May want to get onto PyPI now that dependencies are also on there.