PaRoutes: a framework for benchmarking retrosynthesis route predictions

PaRoutes is a framework for benchmarking multi-step retrosynthesis methods, i.e. route predictions.

It provides:

• A curated reaction dataset for building one-step retrosynthesis models
• Two sets of 10,000 routes
• Two sets of stock molecules to use as stop-criterion for the search

Homepage: https://github.com/MolecularAI/PaRoutes