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 <puck.vanger...@gmail.com> wrote: > Dear rdkit community, > > I am looking to start from a mol object (loaded from an .xyz file) and > return all possible fragments 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 sa > > -- > Puck van Gerwen > Doktorandin > Gruppe von Anatole von Lilienfeld > Universität Basel > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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