2022-06-13 Core Developers meeting notes

General updates

• DD will be offline Tues - Tues

• JW will be offline Fri

• DN will be offline Thursday

Individual updates

• JW –

  • Merged PDB loading with RDKit backend, should be much faster. I’m working on PDB loading with OE backend. Right now OE-only loading won’t work, you should use an older commit if you need that.

  • Reviewed Lorenzo’s small molecule benchmarking manuscript. It looks pretty good, you can check it out on #benchmarks-partners.

  • Following up with MT about interchange regression tests. Partial charge changes seem limited to a small number of molecules, and the differences in assignment are also small. I think this is unlikely to be a regression introduced by interchange, the release is already months delayed, and debugging will get harder since OE code i closed source, so we’re going to put this on the backburner and move forward with Interchange.

  • Worked with DN and LW last week to start defining our strategy/direction. Having a clear map will help us justify our value to pharma partners.

  • Worked with MShirts and CDavel on defining CD’s summer project. Difficult because this is a chicken-and-egg problem where we’re also finding deficiencies in using tagged SMARTS as our substructure specification and networkx for graph matching.

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