Comment by mwt
7 hours ago
This code is jibberish to me, but it appears the target is just parsing how many atoms are in a molecule string of some representation. That's cool, but to do just about anything useful in chemistry we need the bond graph (and often more - bond orders stereochemistry, plus much more for biopolymers).
That was my initial reaction too, but I suspect this is has utility in applications other than what you and I are looking for. From context, I gather this may be for thermodynamic arithmetic, or reaction product arithmetic.
I'd be really interested to know of anybody making money with those topics (and doesn't already have their own domain-specific practice for the problem)
Cheminformatics is such an example. Heavily used in computational drug discovery.
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