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

----------------------------------------------------
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.