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
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:
http://www.rdkit.org/docs/Getting
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
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