On Fri, Sep 16, 2011 at 6:55 PM, Robert Hanson <[email protected]> wrote:
> It's working right for me:
>
> load $1,3-butadiene
> select smarts("[#6]-[#6]")
>
> 2 atoms selected
>
Thats not what I meant, it makes too many selections:
$ load SMILES [H]C=1C([H])=C([H])C(=C(C=1([H]))C(F)(F)F)S[H]
$ select smarts("[#6]-[#6]")
7 atoms selected
Best regards,
Martin
>
>
>
> On Fri, Sep 16, 2011 at 6:25 AM, Martin Guetlein <
> [email protected]> wrote:
>
>> Hi,
>>
>> I would like to match the following smarts [#6]-[#6], which is two carbon
>> atoms connect with single bond.
>>
>> The problem: 'select smarts("[#6]-[#6]")' seems to ignore the bond type
>> and selects all pairs of carbons, even those who are aromatic.
>>
>> It is not an aromticity detection problem, as 'select smarts("C-c") or
>> smarts("C-C")' works fine (it does _not_ select the aromatic pairs).
>>
>> (Unfortunately, I cannot just use the last-mentioned expression, my smarts
>> strings are created automatically and I have to stick with the
>> [#<atom-number>] notation.)
>>
>> Best regards,
>> Martin
>>
>>
>>
>>
>>
>> --
>> Dipl-Inf. Martin Gütlein
>> Phone:
>> +49 (0)761 203 7633 (office)
>> +49 (0)177 623 9499 (mobile)
>> Email:
>> [email protected]
>>
>>
>> ------------------------------------------------------------------------------
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>>
>
>
> --
> Robert M. Hanson
> Professor of Chemistry
> St. Olaf College
> 1520 St. Olaf Ave.
> Northfield, MN 55057
> http://www.stolaf.edu/people/hansonr
> phone: 507-786-3107
>
>
> If nature does not answer first what we want,
> it is better to take what answer we get.
>
> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>
>
> ------------------------------------------------------------------------------
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--
Dipl-Inf. Martin Gütlein
Phone:
+49 (0)761 203 7633 (office)
+49 (0)177 623 9499 (mobile)
Email:
[email protected]
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