On Thu, Sep 8, 2011 at 9:26 AM, Egon Willighagen <[email protected]
> wrote:
> Hi Martin,
>
> I have not had time to answer earlier; it was on my list, but since
> you seem stuck with it...
>
> On Fri, Sep 2, 2011 at 12:12 PM, Martin Guetlein
> <[email protected]> wrote:
> > IMHO, the problem is that the smiles writer (is there a smarts writer?)
>
> No. What is the data model you like to save as SMARTS?
>
You mean the java interface within CDK? At the moment I have an IMolecule.
>
> > has its own armaticity detection.
>
> Not really.
>
> It might be solved by using SmilesGenerator.setUseAromaticityFlag(true)...
>
> Can you give that a try?
>
setUseAromaticityFlag(true) is already part of the code, but has no effect
on this example.
Martin
>
> Egon
>
>
> --
> Dr E.L. Willighagen
> Postdoctoral Researcher
> Institutet för miljömedicin
> Karolinska Institutet (http://ki.se/imm)
> 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
>
--
Dipl-Inf. Martin Gütlein
Phone:
+49 (0)761 203 7633 (office)
+49 (0)177 623 9499 (mobile)
Email:
[email protected]
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