Dear Ling,

This Jupyter notebook shows two possible different approaches to accomplish this:


https://gist.github.com/ptosco/f60d7fc122001c7f72e99bc66748c47b

HTH, cheers
p.

On 10/05/17 11:12, Lingtjien hong wrote:
I want to implement the following algorithm using RDkit

- given an atom
- break the bonds between this atom and its neighbor(s)
- create new mol types/variables from the neighboring fragments

example: R1-C-R2

- given atom C
- return two mol types/variables R1 and R2 (not C)

How can I achieve this? I tried rdmolops.FragmentOnBonds() but this creates the all fragments in the same mol variable.

Kind regards,
-Ling


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