[mwt]

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).

[the__alchemist]

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.

[mwt]

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)

[fred_tandemai]

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

[chermi]

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.

[mwt]

The cheminformatics I do (mostly drug discovery/biophysics) definitely requires bonds!