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DM – It would be good to submit the Bayer set with some other settings
JW – @David Cerutti (Deactivated) will be submitting a lot of amino acids soon, I’ll instruct him to contact @Joshua Horton
JC – HX, you can check out the status on SiliconTXtorsionbehcmarkset1 on QCPortal
JH – Currently I assume that molecule is correctly formed/specified
DM – This overlaps with another need for an OFFTK which would be a molecule checker that highlights problems and/or tries common sense things to fix it.
JH – I’ve opened an issue
JH – Worked together with Matt Thompson on quality checks in QCSubmit
JC – should checks live in QCSubmit or OFFTK?
JW – While it needs additional dependencies and iterates quickly, we decided to keep it separate
JH – Running OpenMM calculations on QCA will require releases of OpenMM, OpenFF Toolkit, QCEngine
JC – I’ll push on OpenMM
JW – I’ll schedule to talk about this in QCF meeting
We could make a command line interface to bespoke workflow
We should standardize on CLI practices within OpenFF
JW – We’ll want to be very deliberate with how we build out infrastructure. If we’re not careful, we’ll wind up with Josh doing infrastructure support.
@David Dotson can help with setup and documentation for local QCA instances
Galileo/hypernetlabs people could offer commercial hosting and provide support for larger-scale deployments
DM – It’d be interesting to see what fragmentation behavior is – Like, some preliminary data on how many fragments we get from fragmenting common kinase inhibitors may be instructive
JH – Conformer generation seems to take a long time
JC – There should be ways to reduce the computational cost of OE conformer generation
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