It's working right for me:
load $1,3-butadiene
select smarts("[#6]-[#6]")
2 atoms selected
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:
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> +49 (0)177 623 9499 (mobile)
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>
>
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--
Robert M. Hanson
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