Hello everyone,
A new user of Rdkit and new subscriber of the mailing list reporting here.
I have a question to ask, as stated in the subject. I have googled and
consulted the documentation of rdkit, but found no answer. Basically, I want to
run a search with a smarts string on my molecule. I am interested in the
hydrogen atoms bonded to an atom that is part of the match, as
GetSubstructMatches does not return the idx of hydrogens. Because I am looking
at crystal structures, I want the idx of hydrogen so that I get the 3D
coordinates of the hydrogen to perform further computations. If anyone has any
tips and good ideas, please let me know.
If the question has been raised and answered before, please excuse me.
Best wishes,
Bin
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