Re: [Cdk-devel] new sssr idea

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

On Tue, Jun 14, 2011 at 12:32 PM, Andrew Dalke
<da...@da...> wrote:
> On Jun 8, 2011, at 7:37 AM, Egon Willighagen wrote:
>> Now, doing this, you have to run an all-rings-finder algorithm, and
>> test *all* rings if they fulfill the Hueckel conditions.
>
> That's overkill. A bond is aromatic if it's in at least one
> aromatic ring. You don't need to generate all possible rings
> first.

For 'simple' systems it indeed is an overkill... for other systems,
combinatorial combinations is needed to detect aromaticity, like
azulene.

Egon

-- 
Dr E.L. Willighagen
Postdoctoral Researcher
Institutet för miljömedicin
Karolinska Institutet (http://ki.se/imm)
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