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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 o
by myst1 4y ago
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.
- gilleain 4y agoAh, 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-retrosynthesis/4013627.article 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-work-dioxygen-difluoride https://www.science.org/content/blog-post/things-i-won-t-wor...
- myst1 4y agoKnown 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.