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- Joshua Horton will finish out qca-dataset-submission’s
INDEX.md; add checkbox for PRs including an additional row toINDEX.md. - David Dotson will finish out the phenyl resubmission for Jessica Maat using the same conformers; prior to submission, experiment with
maxiterfor SCF iterations on the iodine cases to ensure convergence is possible at all - Trevor Gokey will experiment with SCF convergence toleration as an alternative approach for the phenyl molecules that include iodine
- Joshua Horton will finish preparing the constrained optimizations for protein fragments submission; can merge at discretion after review
- Trevor Gokey will review constrained optimizations for protein fragments submission
- David Dotson will schedule a time next week with Pavan Behara to pair-prototype SMARTS matching for TorsionDrive datasets
- Trevor Gokey will prototype usage of Enamine REAL for MM coverage analysis; this is the start of our work on gap-filling automation and is of scientific interest generally
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