Macs in Chemistry

Insanely Great Science


AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning


This looks very interesting DOI.

We present the open-source AiZynthFinder software that can be readily used in retrosynthetic planning. The algorithm is based on a Monte Carlo tree search that recursively breaks down a molecule to purchasable precursors. The tree search is guided by an artificial neural network policy that suggests possible precursors by utilizing a library of known reaction templates. The software is fast and can typically find a solution in less than 10 s and perform a complete search in less than 1 min.

Source code is on GitHub

Tested under macOS Catalina

Requires RDKit, Tensorflow, graphviz

Can then be installed using PIP.

The software is licensed under the MIT license