Canonical tautomer definition

stsouko / CGRtools

CGRs, molecules and reactions manipulation

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Canonical tautomer definition #171

Closed JHucker closed 3 years ago

JHucker commented 3 years ago

Regarding the tautomerize function, what defines the canonical form? Is this similar to rdkit's empirical scoring scheme or otherwise?

stsouko commented 3 years ago

Hi. tautomerize method currently experimental. canonical form selection based on Huckel's method of delocalized electrons energy calculation and number of aromatic rings. Lower energy and more aromatic rings are preferable.

I have not compared this approach with MolVS/Rdkit scoring function. I plan to do this on a Nicklaus dataset and choose the appropriate one.

JHucker commented 3 years ago

Excellent, thanks for the information.