Re:Call for a Public Open Database of All Chemical Reactions
by myst1 on Tuesday May 31, 2022 @11:57AM
(#31571096)
Although this is a good idea. It is a monstrous task. A basic exercise in combinatorics would show that this is difficult. I can think of technologies capable of making this happen, but it could be expensive to complete. Sounds like a good project but could lead to some social/communal harm (it wasn't in the db so I invented it...). Would be a hell of a lot of fun to try to do though.
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Re:Call for a Public Open Database of All Chemical Reactions
by gilleain on Tuesday May 31, 2022 @03:12PM
(#31573598)
Ah, I do not think they are proposing a database of _predicted_ chemical reactions but of _known_ reactions.
I absolutely agree that enumerating reactions would suffer from combinatorial explosion (as opposed to chemical explosions, hoho). However there have been some efforts in what I know find is called 'computational retrosynthesis' (I think):
https://www.chemistryworld.com/features/computer-guided-retr...
Of course, any 'prediction' of a reaction relies on some model to give you an idea of how feasible it is to do in the lab, so I'm less worried about . There's the classic Derek Lowe post (that I've seen on here before, but still) about 'FOOF':
https://www.science.org/content/blog-post/things-i-won-t-wor...
Re:Call for a Public Open Database of All Chemical Reactions
by myst1 on Tuesday May 31, 2022 @08:52PM
(#31576787)
Known reactions is also a very large space. Everyday dozens of papers get published enlisting many reactions on a good deal of different starting materials. Guess it depends on what you want out of it.