2020-10-02 QCA Submission Meeting notes

Date

02 Oct 2020

Participants

• David Dotson

Goals

• New advancements

• New submissions

  • Protein Fragments TorsionDrives

  • Enamine REAL subset Optimization

  • Jessica Maat’s dataset

  • PhAlkEthOH dataset

• Upcoming infrastructure improvements

  • STANDARDS-based versioning #137

  • Identifier support in QCElemental.Molecule?

• Upcoming science support

  • Selection of TorsionDrives from a dataset by SMARTS matching

  • PCM-based implicit solvent pathway

  • ESPs and wavefunction storage

  • Uploading datasets calculated on private server

• Larger advances

  • Automated FF coverage gap identification, torsion prioritization, submission generation

  • Benchmarking (dashboard, etc.)

Discussion topics

Action items

Decisions