Re: [Rdkit-discuss] DeleteSubstructs vs ReplaceSubstructs

2017-04-03 Thread Popov, Maxim (Ext)
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

[Rdkit-discuss] DeleteSubstructs vs ReplaceSubstructs

2017-03-30 Thread Popov, Maxim (Ext)
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 =

Re: [Rdkit-discuss] Rdkit-discuss Digest, Vol 116, Issue 14

2017-06-07 Thread Popov, Maxim (Ext)
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

[Rdkit-discuss] RDkit Molecule Fragmenter

2017-06-06 Thread Popov, Maxim (Ext)
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