Home of the PaRoutes framework for benchmarking multi-step retrosynthesis 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
- Scripts to compute route quality and route diversity metrics
Prerequisites
Before you begin, ensure you have met the following requirements:
-
Linux, Windows or macOS platforms are supported – as long as the dependencies are supported on these platforms.
-
You have installed anaconda or miniconda with python 3.7 – 3.9
The tool has been developed on a Linux platform.
Installation
First clone the repository using Git.
Then execute the following commands in the