retrosynthesis

Plan synthetic routes and judge whether a proposed molecule can actually be made, using AiZynthFinder's Monte-Carlo tree search over template-derived reactions and a purchasable building-block stock. Use this skill to configure expansion and filter policies, choose a stock file, run route search over a candidate set, and read the returned trees — solved fraction, route depth, and which building blocks a route bottoms out in. Also trigger on AiZynthFinder, retrosynthetic tree search, synthetic accessibility, SAscore, RAscore, building-block stock, reaction template, or route scoring.

Version

1.0

License

MIT

Compatibility

Requires Python 3.10+. The bundled scripts write AiZynthFinder YAML configuration and parse its route JSON using only the standard library. Running a search needs aizynthfinder 4.4+ (pip, Python >=3.10 and <3.13, MIT) plus its downloaded policy models and a stock file; CPU is sufficient, though a GPU speeds up the expansion policy.