TIG* Coverage

Comparing the coverage between “Whole QCA TD datasets” Vs “Gen 1 + Gen 2 TD datasets”, without any overlap with the Lim-Mobley Benchmark molecules.

On top of Gen 1 + Gen 2 datasets, the following datasets seems to provide good coverage for TIG* parameters

Fragment stability benchmark
OpenFF-benchmark-ligand-fragments-v1.0
OpenFF Substituted Phenyl Set 1

Questions to answer:

What would be a good number of points to have for each interpolated torsion parameter ?
1. Do the slope changes we see with addition of data really matter ?
Is it okay if there is gap between the transitions from single bond to double bond, like in TIG3 plot below ?
Is this the right way to check for coverage?

	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`

	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 [:1]~[#6X3:2](=[#8X1])~[#7X3,#7X2-1:3]~[:4]
TIG1d [:1]~[#6X3:2](~[#7X2])~[#7X3,#7X2-1,#7X2,#7X3+1:3]~[:4]
TIG2 [:1]~[#6X3:2]~[#7X2, #7X3+1:3]~[:4]
TIG3 [#6X3:1]~[#6X3:2]~[#6X3:3]~[*:4]
TIG4 [#7X2:1]@[#6X3:2]~[#6X3:3]@[*:4]
TIG5a [#7X3,#8X2,#16X2:1]~[#6X3:2]~[#6X3:3](=[#8X1])~[*:4]
TIG5b [#7X3,#8X2,#16X2:1]@[#6X3:2]~[#6X3:3]@[*:4]
TIG6 [#6X3:1]~[#6X3:2]~[#7X3,#7X2-1:3]~[*:4]
TIG7 [#7X2:1]~[#6X3:2]~[#7X3,#7X2-1:3]~[*:4]
TIG8 [#7X3,#8X2,#16X2:1]@[#6X3:2]~[#7X3,#7X2-1:3]~[*:4]