On Sun, Jul 11, 2010 at 4:12 PM, Rajarshi Guha <rajarshi.guha at gmail.com>wrote:

>
> On Jul 11, 2010, at 2:44 AM, Nina Jeliazkova wrote:
>
>  On Sun, Jul 11, 2010 at 7:04 AM, Rajarshi Guha <rajarshi.guha at gmail.com
>> >wrote:
>>
>>
>>> On Jul 10, 2010, at 11:33 PM, chung wrote:
>>>
>>> Is smiles case sensitive?
>>>
>>>>
>>>>
>>>
>>> Absolutely!
>>>
>>> See http://www.daylight.com/dayhtml/doc/theory/theory.smiles.html
>>>
>>>
>>>  Yes, they are  (though the interpretation of the lower case may slightly
>> differ between implementations as have been discussed many times :)
>>
>>
>> The reason of c1cccccc1 (7membered ring in your first example) being
>> displayed as C1CCCCCC1 is the aromaticity is somehow lost when parsing the
>> aromatic SMILES.
>>
>
> A 7 membered ring should not be aromatic according to Hueckels rule



Then this smiles should be perceived as invalid, and parsing should fail -
isn't it?

Nina

>
>
> ----------------------------------------------------
> Rajarshi Guha        | NIH Chemical Genomics Center
> http://www.rguha.net | http://ncgc.nih.gov
> ----------------------------------------------------
> There is no truth to the allegation that statisticians are mean.
> They are just your standard normal deviates.
>
>
>
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