Published February 25, 2022
| Version 1.0.0
Dataset
Open
PaRoutes: a framework for benchmarking retrosynthesis route predictions
Description
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
Files
n1-routes.json
Files
(2.7 GB)
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