I'm creating a public-facing data structure that uses the rdkit as the back
end. I don't want to expose three different levels of existence for a
hydrogen - I want them to be actual Atoms or be implied by valence.
What are the consequences of always converting anything the rdkit would
return via GetNumExplicitHs into an actual atom with the addHs function.
Are there families of functions in the rdkit that just do not work if any
hydrogen is instantiated?
What other strategy might I use to reduce the number of hydrogen types to
2?
I found this interesting discussion on the matter,
https://sourceforge.net/p/rdkit/mailman/message/30200937/, but it looks
like the branch mentioned there was abandoned.
Jason Biggs
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