This is exactly what SMARTS is for:
select within(SMARTS,"O1CC1")
#or for just the O:
select within(SMARTS,"[O&r3]")
#or use { } to select specific atoms:
select within(SMARTS,"{O}1CC1")
#specifically select ether O next to a CH2:
select within(SMARTS,"C{O}[CH2]")
#or the C of the CH2 (not the Hs):
select within(SMARTS,"CO{[CH2]}")
On Sun, Feb 22, 2015 at 4:45 PM, Pshemak Maslak <[email protected]> wrote:
> There is a very nice list of defined groups:
> http://chemapps.stolaf.edu/jmol/docs/misc/groups.txt.
>
> My question is about the ether group specifically:
>
> define ~etherO oxygen and connected(2,carbon) and not ~carbonylO
> define ~ROR ~etherO
>
> Is it possible to make the definition more specific?
> For example can one distinguish cyclic from acyclic ethers?
> Can one set up the one of the carbons bonded to oxygen is a -CH2 group
> (like in R-CH2-O-R)?
>
> Thanks,
> PM
>
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Department of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
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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