Hi Paolo,
Thanks. Indeed, it works with your code. There was a typo in my code. Best regards, Xiaobo Li ________________________________ From: Paolo Tosco <[email protected]> Sent: 10 February 2019 11:31 To: Li, Xiaobo [xiaoboli]; [email protected] Subject: Re: [Rdkit-discuss] delete -OH group exclusively, unique Smiles string for -OH 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 [cid:[email protected]] mols = (phenol, anisole) mols_deleted = [rdmolops.DeleteSubstructs(m, substruct) for m in mols] mols_deleted[0] [cid:[email protected]] mols_deleted[1] [cid:[email protected]] 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 _______________________________________________ Rdkit-discuss mailing list [email protected]<mailto:[email protected]> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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