Dear Dmitry,

On Mon, Jul 12, 2010 at 9:42 AM, Druzhilovsky
<dmitry.druzhilovsky at ibmc.msk.ru> wrote:
> In my opinion, CDK is the most correct for sensing. On the other hand, CDK
> has some bugs with SMILES periodically . So, I daresay CACTVS do for SMILES
> in complex apps.

I'd very much look forward to an OpenSMILES (re-)implementation. A lot
of bugs have been resolved, and most reside in the aromaticity concept
of SMILES, which is needlessly complex, partly because the whole
aromaticity concept is ill-defined...

There are some unit tests indeed still failing for the SMILES parser,
but we welcome more bug reports on the SMILES parser if you find
them... this is a very easy way to contribute to the CDK project...

Egon


-- 
Post-doc @ Uppsala University
Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg
Homepage: http://egonw.github.com/
Blog: http://chem-bla-ics.blogspot.com/
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