Smiles with radicals - Githubissues

partridgejiang / Kekule.js

A Javascript cheminformatics toolkit.

http://partridgejiang.github.io/Kekule.js

MIT License

250 stars 61 forks source link

Smiles with radicals #204

Open cleblond opened 3 years ago

cleblond commented 3 years ago

Hi partridgejiang - I was playing with the smiles implementation and noticed possible incorrect smiles string for species containing unpaired (radicals) electrons. For example, an isopropyl radical should yield C[CH]C while kekule yields CCC. Likewise ethyl radical should be C[CH2].

As always thanks for the great work!

partridgejiang commented 3 years ago

Hi @cleblond, thanks a lot for the reminder. The issue has been fixed now and please check the latest dist files, :).