Design of Second Generation Torsion Dataset

Owned by Karmen Condic-Jurkic
Last updated: Apr 24, 2020 by Hyesu Jang
2 min read

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

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