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To answer the second of these, below are the molecules for which the TorsionDriveRecord dihedrals match the SMIRKS for t129 in the training data set:
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Each pair of images shows the molecule on the left, and the corresponding torsion drive scan on the right.
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TODO: do From these mean data the force constant is reasonable?value of -20 kcal/mol looks reasonable and could even be a bit low for these cases.
Industry data
The final question then is whether this pattern can only apply to aromatic rings like these. 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 At least a few of these, shown below, are not aromatic.
TODO: is this force constant reasonable even for non-aromatic rings?