Several concerns were raised in a private email by Paul Labute (CCG) about Sage 2.1:
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t49 vs t84
t49 "*~[#7a]:[#6a:3]~*" in Sage 2.1.- seems to be handled by later t84; should t49 be deleted?
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It also appears that no molecules in the OpenFF Industry Benchmark Season 1 v1.1 or OpenFF-benchmark-ligand-fragments-v1.0 datasets use t123, as seen in this notebook
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t129
Covered 47 times by Sage 2.1.0/td-set-for-fitting.json and by my filtered version and by my filtered version with torsion multiplicity additions. These 47 torsions cover the 13 molecules here:
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And shown with their SMILES here:
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The only lingering question is 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.
TODO: plot PESs for these torsions to check magnitude of the force constant
TODO: generate a similar report on the industry benchmarking data set