Page Comparison

Updates from MolSSI

Infrastructure advances

Throughput status

• OpenFF Protein Capped 3-mer Backbones v1.0

  • Opts: 293477 → 299557 → 310894

  • TDs: 16 → 19 → 20

• New submission from Ken Takabo, may need to add them to qca-dataset-submission repo

  • Github link macro
    link https://github.com/openforcefield/qca-dataset-submission/pull/317#issuecomment-1289469768

User questions/issues

DD: Added machine learning tag to SPICE sets but it seems to break the ML archive section of qca website. Need to discuss.

Science needs