part of the ring) for deletion.
Maxim
From: Pavel Polishchuk [mailto:pavel_polishc...@ukr.net]
Sent: Freitag, 31. März 2017 08:18
To: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] DeleteSubstructs vs ReplaceSubstructs
Hi Maxim,
if you change your query to SMARTS it would
Hi Maxim,
if you change your query to SMARTS it would be possible to delete
what you want
m=Chem.MolFromSmiles('C1(C2=NC=CC=C2)=CC=CC(C)=C1')
ss = Chem.MolFromSmarts('c1c1C')
frag = AllChem.DeleteSubstructs(m, ss)
print(Chem.MolToSmiles(frag))
Pavel.
On 03/31/2017 07:41 AM,
Dear RDKit users,
I am trying to remove a common substructure from a number of molecules (with
AllChem.DeleteSubstructs). My problem is best illustrated by this short code:
from rdkit import Chem
from rdkit.Chem import AllChem
m=Chem.MolFromSmiles('C1(C2=NC=CC=C2)=CC=CC(C)=C1')
ss =
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