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Code Block

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

Code Block

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

[*:1]~[#6X3:2](=[#8X1])~[#7X3,#7X2-1:3]~[*:4]