Contributors: Hyesu Jang , Jessica Maat (Deactivated) , David Mobley , Lee-Ping Wang
QCArchive Dataset names
Here’s the list of QCArchive dataset names generated using the scheme;
TorsionDriveDataset | OptimizationDataset |
|---|
OpenFF Gen 2 Torsion Set 1 Roche 2
OpenFF Gen 2 Torsion Set 2 Coverage 2
OpenFF Gen 2 Torsion Set 3 Pfizer Discrepancy 2
OpenFF Gen 2 Torsion Set 4 eMolecules Discrepancy 2
OpenFF Gen 2 Torsion Set 5 Bayer 2
OpenFF Gen 2 Torsion Set 6 supplemental 2
| OpenFF Gen 2 Opt Set 1 Roche
OpenFF Gen 2 Opt Set 2 Coverage
OpenFF Gen 2 Opt Set 3 Pfizer Discrepancy
OpenFF Gen 2 Opt Set 4 eMolecules Discrepancy
OpenFF Gen 2 Opt Set 5 Bayer
|