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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