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 rdmolops.GetMolFrags().
I have put together a gist here:
https://gist.github.com/ptosco/3fb93b7c09dac15b6d355eb0ad29f532
to show examples of the above; I hope this will help get you started
on your task.
Cheers,
p.
On 08/01/2020 10:39, Puck van Gerwen wrote:
Dear rdkit community,
I am looking to start from a mol object (loaded from an .xyz file)
and return all possible fragments (as mol objects) generated from
breaking one bond (any bond order). I don't want any pre-encoded
rules about which bonds to break as in BRICS. I saw some discussions
on the forum about using EditableMol or other mol types. Would you
be able to point me to the best way to do this?
Dear Puck,
You might find some interesting code in there:
https://github.com/liutairan/eMolFrag
It uses rdkit I think.
Regards,
F.
Thanks very much.
--
Puck van Gerwen
Doktorandin
Gruppe von Anatole von Lilienfeld
Universität Basel
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