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 rings versus the ethers in the larger macrocyclic
structure?
For example, using RDkit, I have tried (e.g., pattern =
Chem.MolFromSmarts('[O;H0;D2]') )
[O;H0;D2] ===> gives 12 matches (all ether oxygens)
[O;H0;D2;R] ===> gives 12 matches (all ether oxygens)
[O;H0;D2;!R] ===> gives 0 matches
[O;H0;D2;R6] ===> gives 0 matches
I am stumped. Any ideas?
If it is necessary to write more complicated PYTHON/RDkit/SMARTS code, I am
certainly willing to try that.
Thanks!
Regards,
Jim Metz
Northwestern University
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