alt Hacker News> Feels complex like solving a Rubik's cube to write down synthesis steps but it is all a sequence of memorized tricks. Do Cannizaro if you want this, Bergmann to do that.
I remember two years ago, when I actually got into using graph data structures, wondering if maybe the "space" of available reactions for any given starter and target molecules could be mapped as a graph, with intermediates as nodes and reactions as weighted directed edges, so synthesis becomes pathfinding through chemical space.
Turns out, it’s a thing! [^0]
Edit: Makes you wonder how much interesting stuff is sitting in plain sight, waiting for someone with the right cross-domain awareness / knowledge / whatever to notice it.
There is a lot of graph theory in Chemistry - modelling chemicals as (vertex/edge coloured) graphs, reaction networks, etc.
Of course some molecules (eg aromatic systems, like ferrocene) are not naturally representable as graphs. I wonder if it is the same with synthesis - are there reactions hard to model as a graph (or petri net or whatever). One simple example I know is that you have to be careful with including a node for 'water' as it gets connected to everything else! Or at least in biochemistry it does.