Re: [Rdkit-discuss] RDkit Molecule Fragmenter

2017-06-06 Thread Jan Halborg Jensen
I was also searching for this functionality earlier For what it’s worth here’s some *very* simple code I hacked together to do fragmentation. The focus is aromatic heterocycles, but it could be more general by, for example '[c,n]-[*]’ -> ‘[R]-[*]’ and ring = Chem.MolFromSmarts(‘[R]’) instead

Re: [Rdkit-discuss] RDkit Molecule Fragmenter

2017-06-06 Thread Greg Landrum
On Tue, Jun 6, 2017 at 1:43 PM, Popov, Maxim (Ext) wrote: > > > 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? > > > Yep:

[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