RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
I noticed that I can't use query atoms in reactions (e.g. [*],
or [Cl,Br]). I'd like to fix that, but probably I want to do
it only in one place. This consolidates all the atomic number
gleaning code.
I noticed that I can't use query atoms in reactions (e.g. [*], or [Cl,Br]). I'd like to fix that, but probably I want to do it only in one place. This consolidates all the atomic number gleaning code.