Re: [Cdk-user] print MCS as aromatic smarts

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

On Thu, Sep 8, 2011 at 9:33 AM, Martin Guetlein
<mar...@go...> wrote:
>> It might be solved by using SmilesGenerator.setUseAromaticityFlag(true)...
>
> setUseAromaticityFlag(true) is already part of the code, but has no effect
> on this example.

This was exactly why I had not replied yet... I had not had enough
time to read the details... :(

Maybe it has to do with the final structure not being a ring... a
quick scan of the source code, seems to rule out that idea... I'd have
to run a full debug for this...

Please file a bug report.

Egon

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