Hi Xiaobo,

[OH] should indeed do what you need:


from  cresset  import  flare

from  rdkit  import  Chem
from  rdkit.Chem.Draw  import  IPythonConsole
from  rdkit.Chem  import  rdmolops

phenol  =  Chem.MolFromSmiles("OC1=CC=CC=C1")
anisole  =  Chem.MolFromSmiles("COC1=CC=CC=C1")
substruct  =  Chem.MolFromSmarts("[OH]")

substruct

mols  =  (phenol,  anisole)

mols_deleted = [rdmolops.DeleteSubstructs(m, substruct) for m in mols]
mols_deleted[0]

mols_deleted[1]

Cheers,
p.

On 10/02/2019 08:52, Li, Xiaobo [xiaoboli] wrote:

Dear Rdkit,


I have a set of molecules, wanting to delete -OH group.A For example,


phenol

OC1=CC=CC=C1


anisole

COC1=CC=CC=C1


I failed to find a unique Smiles string to delete -OH only, not -OCH3  with Chem.DeleteSubstructs module.

I tried 'O', [OH], O[H],


Thanks.



Best regards,


Xiaobo Li





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