On 21/02/2020 22:45, Paolo Tosco wrote:
Hi Jitender,
you could do that quite easily using reaction SMARTS; see for example
this thread:
https://sourceforge.net/p/rdkit/mailman/message/35730514/
You could selectively replace a specific R attachment point by
isotopically labeling it.
Cheers,
p.
On 21/02/2020 09:55, Jitender Verma wrote:
Dear RDkit users,
I have a Markush structure with attachment points as R1, R2, and so
on. How can I use RDkit to enumerate all the structures using
specific R-groups from a database or library I have?
Maybe this will help:
https://practicalcheminformatics.blogspot.com/2018/05/free-wilson-analysis.html
Interesting blog by the way, with working code.
Regards,
F.
I am a new user of RDkit.
Thanks in anticipation
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