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- David Cerutti (Deactivated) will convert current JSON to Bohr
- David Cerutti (Deactivated) will tar+gz up final saccharide submission files when he updates github submission branch, then notify Horton and Dotson
- Once above is complete,Joshua Horton will take PDBs from disaccharide submission and use OE to make corresponding CMILES and SDF before submission
- Once above is complete, David Dotson will submit first batch of disaccharide set.
- Joshua Horton will add notebooks to pull down protein / saccharide results into respective submission directories, and point Cerutti to them
- David Cerutti (Deactivated) will make sure that protein optimizations have completed correctly, using notebooks posted by Horton. If so, he’ll notify Horton+Dotson.
- If above is acceptable, Joshua Horton and David Dotson will submit the rest of the protein optimization as a “version 2” of the dataset, as well as under the DZVP basis set
- We’ll wait on submitting ESP calcs until we get a green light from Hyesu that they’re being computed correctly.
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