Molecule fragmentation based on a reference fragment

Hi all,

I’m going to split bunch of molecules based on a reference fragment. I’m wondering if anyone of you guys know how it can be done with RDKit or any other module?


Hi Naraj,
Splitting molecules might have several options, therefore I am not sure I fully understand your use case. RDKit or ChemAxon has a node called R-Group decomposition. Is it what you were looking for?

An example workflow - that does much more, therefore you should be looking at the “II Perform R-Group Decomposition” part - might be found here: 02a_R-Group_Decomposition Bonus material – KNIME Hub


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