General updates | JW – Toolkit 0.11.0 release cut, conda package made. About to make release announcement JW – Could you update bespokefit for Toolkit 0.11.0? JM – Should I also make a new build of the last version with a downpin? JW – It looks like it’s already downpinned JM will update bespokefit to pass with latest OpenFF toolkit and cut a new release
JW – Toolkit showcase PR review JM – I like all the changes except the box size change. JW – I think we need to keep the box size small, until we get the total runtime under 5/10ish minutes. JM – Ok, I’ll review this and push any changes I want directly to the PR branch. JM – I may take a smaller protein-ligand system too JW – Consider grabbing a complex form the protein-ligand benchmark repo (or PR#52 which is re-preparing a lot of targets and adding a few more). JM – Great, I’ll check that out, and will look for interesting chemistry in the ligand.
JW – Modifed AA notebook --> Loading unusual AAs? (How could we do this?) Bespokefit PR feedback (Reviewed for a while) JM – Ok, I think it should be straightforward to dump the structures when there’s a failure, and I can just use the expected connectivity from the qcschema mol. I’m somewhat ambivalent about putting the check methods on the class. I’ve responded on the PR and will make those changes. (JM posted a response, will follow up)
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