Comparing the coverage between “Whole QCA TD datasets” Vs “Gen 1 + Gen 2 TD datasets”, without any overlap with the Lim-Mobley Benchmark molecules
Fragment Stability Benchmark OpenFF Fragmenter Validation 1.0 OpenFF Full TorsionDrive Benchmark 1 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 Group1 Torsions OpenFF Group1 Torsions 2 OpenFF Group1 Torsions 3 OpenFF Primary Benchmark 1 Torsion Set OpenFF Primary Benchmark 2 Torsion Set OpenFF Primary TorsionDrive Benchmark 1 OpenFF Rowley Biaryl v1.0 OpenFF Substituted Phenyl Set 1 OpenFF-benchmark-ligand-fragments-v1.0 Pfizer Discrepancy Torsion Dataset 1 SMIRNOFF Coverage Torsion Set 1 TorsionDrive Paper | 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 Group1 Torsions OpenFF Group1 Torsions 2 OpenFF Group1 Torsions 3 | |
|---|---|---|
TIG1c |  |  |
TIG1d |  |  |
TIG2 |  |  |
TIG3 |  |  |
TIG4 |  |  |
TIG5a |  |  |
TIG5b |  |  |
TIG6 |  |  |
TIG7 |  |  |
TIG8 |  |  |