Yakov Pechersky

icon company @treelinebio icon location NYC icon location Chemistry, biology, math. Currently @treelinebio, formerly @DEShawResearch, @ginkgobioworks.

Results 74 comments of Yakov Pechersky

pyyaml does not support unicode characters like 𝕜

Sorry for the confusion. That branch got merged into mathlib master, maybe that is why it was not possible to find it. Here is a more detailed report, ran in...

SetRemoveSp3Stereo(False) does not keep isotope (deuterium) induced stereochemistry

Without removing (and tracking) these deuteriums, then the tautomer enumeration does not shift around the explicit Hs (or Ds), thus creating, in some instances, a bad valence "canonical tautomer". This...

SetRemoveSp3Stereo(False) does not keep isotope (deuterium) induced stereochemistry

Real world situations: Chemical-shift isotope effect (NMR): Lambert, Joseph B., and Linda G. Greifenstein. "Stereochemical dependence of the chemical-shift isotope effect." Journal of the American Chemical Society 95.18 (1973): 6150-6152....

Atropisomeric stereo is removed during canonicalization when aryl ketone is present

Hi Greg, Thanks for the quick response. I completely agree with you that given the current rules for enumerating tautomers, the conversion to the double bond will get lost. In...