I wrote some code to do something like this that you might be able to start
from:
https://github.com/pstjohn/bde/blob/master/bde/fragment.py
Mine was mainly concerned with going to/from SMILES strings of the parent
mol and resulting radicals
On Wed, Jan 8, 2020 at 3:40 AM Puck van Gerwen
wrote:
On 08/01/2020 20:47, Paolo Tosco wrote:
Dear Puck,
You may break a bond by creating a Chem.RWMol out of your Chem.Mol,
and then calling the RemoveBond() method on your Chem.RWMol, or you
may use dedicated functions in the rdmolops module. Individual
fragments can then be obtained by calling
Dear Puck,
You may break a bond by creating a Chem.RWMol out of your Chem.Mol, and
then calling the RemoveBond() method on your Chem.RWMol, or you may use
dedicated functions in the rdmolops module. Individual fragments can
then be obtained by calling rdmolops.GetMolFrags().
I have put
3 matches
Mail list logo
