On Sun, Jul 11, 2010 at 4:17 PM, Nina Jeliazkova
<jeliazkova.nina at gmail.com>wrote:

>
>
> 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?
>


Or it should rather be parsed  this way
http://apps.ideaconsult.net:8080/ambit2/depict/cactvs?search=c1cccccc1





>
> 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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>>
>
>