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?
This is exactly what SMARTS is for:
select within(SMARTS,O1CC1)
#or for just the O:
select within(SMARTS,[Or3])
#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):
ps - there is information about Jmol and SMARTS here:
[1] http://chemapps.stolaf.edu/jmol/docs/?search=SMARTS#jmolsmarts/smiles
A full discussion of Jmol SMARTS notation is at
[2]
sourceforge.net/p/jmol/code/HEAD/tree/trunk/Jmol/src/org/jmol/smiles/package.html?format=raw
The key is that
3 matches
Mail list logo