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).

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the__alchemist 18 hours ago | parent [-]

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.

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mwt 18 hours ago | parent [-]

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)

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fred_tandemai 16 hours ago | parent [-]

Cheminformatics is such an example. Heavily used in computational drug discovery.

	▲	chermi 13 hours ago \| parent [-]
		Computational biology/cheminformatics has probably been on the most frustrating investments pharma companies have made in the past 20 years. There's been waves of optimism with many hires, then a slump after reality doesn't match optimistic expections, and so on. This time it may actually be different, and I myself am in that camp. I'm particularly excited by the discoveries in sampling methods that aren't just molecular dynamics. And the cellular foundation models for pre-screening drug interactions - they aren't quite there yet, but give it time.