Hello,
recently I tried to find retrosynthetic routes for some molecules.
I thought that using BRICS or RECAP fragmentation would give me
fragments of the molecules and chemical reactions to build the molecule
back.
But it seems that the chemical reactions used to fragments the molecules
aren't stored anywhere in both modules.
I followed RECAP and BRICS implementations from
https://www.rdkit.org/docs/GettingStartedInPython.html.
I also checked in the documentation
https://www.rdkit.org/docs/source/rdkit.Chem.Recap.html and
https://www.rdkit.org/docs/source/rdkit.Chem.BRICS.html.
Could you please tell me how can I get chemical reactions when I
fragment a molecule with BRICS or RECAP ?
Regards
Gautier Peyrat,
PhD student
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