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And shown with their SMILES here:
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The only lingering question is questions are whether or not the SMARTS pattern restricts the torsion to aromatic rings of this form, where the large force constant might be reasonable, or if it applies anywhere else, and whether the large force constant is justified by the torsion potential energy surface.
PESs
To answer the second of these, below are the molecules for which the TorsionDriveRecord
dihedrals match the SMIRKS for t129:
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Each pair of images shows the molecule on the left, and the corresponding torsion drive scan on the right.
TODO: do these mean the force constant is reasonable?
Industry data
The pattern covers 295 molecules in the industry benchmarking data set, as shown in the series of images below:
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TODO: are all of these aromatic rings?
PESs
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TODO: do these mean the force constant is reasonable?