Page Comparison

Updates from MolSSI

Infrastructure needs/advances

Throughput status

• OpenFF Protein Capped 1-mer Sidechains v1.3 - 45/61 TDs

• SPICE PubChem Set 2 Single Points Dataset v1.2: 19 left (almost all are consistent errors)

• SPICE PubChem Set 3 Single Points Dataset v1.2: 31 left (almost all are consistent errors)

• SPICE PubChem Set 4 Single Points Dataset v1.2: 70787 from 8162, 52K more remaining. We can push set 5 to compute.

User questions/issues

• PB: Can we delete old records (or change status from ‘complete’) that contain the wrong Iodine auxiliary basis?

Science support needs