On Sun, Jul 11, 2010 at 5:07 PM, Rajarshi Guha <rajarshi.guha at gmail.com>wrote:

>
> On Jul 11, 2010, at 9:21 AM, Nina Jeliazkova wrote:
>
>
>>>
>>> Then this smiles should be perceived as invalid, and parsing should fail
>>> -
>>> isn't it?
>>>
>>>
>>
>> Or it should rather be parsed  this way
>> http://apps.ideaconsult.net:8080/ambit2/depict/cactvs?search=c1cccccc1
>>
>
>
> Yes, it could be done this way. But I think that image is derived by a
> Kekulization step - the CDK isn't doing that explicitly



For the record - CDK DeduceBondTool doesn't succeed t derive the Kekule
representation  , if called explicitly.

Nina

>
>
> ----------------------------------------------------
> Rajarshi Guha        | NIH Chemical Genomics Center
> http://www.rguha.net | http://ncgc.nih.gov
> ----------------------------------------------------
> All seems condemned in the long run to approximate a state akin to
> Gaussian noise.
>        -- James Martin
>
>
>
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