I verified that r6 does the trick. Using my rdchord cartridge, I get
tjo=> select
rd.list_matches(rd.rdmol('OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O'),
'[O;H0;D2;r6]',0,1);
list_matches
-
Try using [O;H0;D2;r6] lower-case r. Sorry I'm not at a computer to check
this.
R6 means in 6 rings.
r6 means in ring of size 6.
http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html
TJ O'Donnell
On Wed, Sep 6, 2017 at 4:34 PM, James T. Metz via Rdkit-discuss <
rdkit-discuss@lists.sourc
Hello,
Given the following SMILES for a macrocyclic hexaose
OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
can anyone suggest a SMARTS pattern that will distinguish ether oxygens
in the smaller 6-membered ri
3 matches
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