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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