Re: [Cdk-devel] About smiles of Amine oxide

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

Hi Lirong,

On Fri, Jun 11, 2010 at 3:55 PM, lirong wang <li...@pi...> wrote:
> But I am not sure it is right or not. By the way, this
> smiles "CN(C)(=O)CCC=C2c1ccccc1CCc3ccccc23" is from Openbabel.

I added the N.oxide atom type for representations like the above.

> Also I notice that CDK seems can't recognize the NH in aromatic ring, for
> example "CCCN1CC(CSC)CC2C1Cc3c[nH]c4cccc2c34" (also from openbabel) CDK said
> "Cannot percieve atom type for the 16th atom: N"

I cannot reproduce it in CDK 1.2.x.

Patches for 1.2.x:

3030167	Addition of a missing atom type: N.oxide
3030166	Two atom type unit tests for SMILES from cdk-devel ML

See:

http://sourceforge.net/tracker/?limit=25&func=&group_id=20024&atid=320024&assignee=&status=&category=&artgroup=&keyword=&submitter=&artifact_id=&assignee=&status=1&category=1352969&artgroup=&submitter=&keyword=&artifact_id=&submit=Filter&mass_category=&mass_priority=&mass_resolution=&mass_assignee=&mass_artgroup=&mass_status=&mass_cannedresponse=

Scheduled for CDK 1.2.6.

Egon

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Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg
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