Re: [BlueObelisk-SMILES] SMILES aromaticity

[Egon W. <ego...@gm...>]

On Tue, Mar 8, 2016 at 7:29 PM, John M <joh...@gm...> wrote:
> Variable 2. What cycles (rings) do we test for 4n+2.

Indeed! It's particularly this one that gave the most trouble in the
CDK in the past, because it never said much beyond this rule... so,
what about azulene? how many fused rings to take into account? and
then only the smallest rings?

The electron counting was the easy part...

Egon

-- 
E.L. Willighagen
Department of Bioinformatics - BiGCaT
Maastricht University (http://www.bigcat.unimaas.nl/)
Homepage: http://egonw.github.com/
LinkedIn: http://se.linkedin.com/in/egonw
Blog: http://chem-bla-ics.blogspot.com/
PubList: http://www.citeulike.org/user/egonw/tag/papers
ORCID: 0000-0001-7542-0286
ImpactStory: https://impactstory.org/EgonWillighagen