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The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. CompRet is expected to promote desirable enumeration-based chemical synthesis searches and aid the development of an interactive CASP framework for chemists. In a preliminary experiment, CompRet was shown to successfully provide alternative routes for a known antihistaminic drug, cetirizine.
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Herein, we propose a chemical-reaction-network-based synthetic route recommendation framework called "CompRet" with a mathematically guaranteed enumeration algorithm. To avoid this, an exact algorithm that lists possible synthetic routes within the chemical reaction network is required, alongside a recommendation of synthetic routes that meet specified criteria based on the chemist's objectives.
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As the majority of CASP programs have been designed to provide one or a few optimal routes, it is likely that the desired one will not be included.
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In computer-assisted synthesis planning (CASP) programs, providing as many chemical synthetic routes as possible is essential for considering optimal and alternative routes in a chemical reaction network.
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