Benchmark Molecules for Retrosynthesis

The file contains a list of the SMILES specifications of the 60 molecules used for the experimental evaluation that is part of the paper "Completeness and Diversity in Depth-First Proof-Number Search with Applications to Retrosynthesis" accepted for publication in the Proceedings of the International Joint Conference on Artificial Intelligence (IJCAI) 2022 by the same set of authors. The 60 molecules consist of 40 molecules picked from a public benchmark data set on synthesizability [1] and 20 drug-like molecules provided by Bayer chemists.

[1] Peter Ertl and Ansgar Schuffenhauer. Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions. Journal of Cheminformatics, 1:1758–2946, 6 2009.