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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