Hi, Greg, Manuel and Jan,
Many thanks for the answers and information - it works well.
Cheers,
Maxim
-Original Message-
From: Schwarze, Manuel
Sent: Dienstag, 6. Juni 2017 14:38
To: rdkit-discuss@lists.sourceforge.net
Cc: Popov, Maxim (Ext)
Subject: RE: Rdkit-discuss Digest, Vol 116
Dear All,
I have discovered a very usefule tool in Knime, Molecule Fragmenter by RDKit,
but can't find a corresponding class or function outside of Knime. Can I use
the Fragmenter without Knime?
Thanks!
Maxim
--
Check
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, Popov, Maxim (Ext) wrote:
Dear RDKit users,
I am trying
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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