Hi Paolo,
Thanks. Indeed, it works with your code. There was a typo in my code.
Best regards,
Xiaobo Li
________________________________
From: Paolo Tosco <paolo.tosco.m...@gmail.com>
Sent: 10 February 2019 11:31
To: Li, Xiaobo [xiaoboli]; Rdkit-discuss@lists.sourceforge.net
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:part1.29FCFCCB.6CAFA3D8@gmail.com]
mols = (phenol, anisole)
mols_deleted = [rdmolops.DeleteSubstructs(m, substruct) for m in mols]
mols_deleted[0]
[cid:part2.1A882AD9.7BD1625A@gmail.com]
mols_deleted[1]
[cid:part3.1845C03F.8CF8C2EA@gmail.com]
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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