Closed JHucker closed 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.
Excellent, thanks for the information.
Regarding the tautomerize function, what defines the canonical form? Is this similar to rdkit's empirical scoring scheme or otherwise?