We present an updated overview of the AiZynthFinder package for retrosynthesis planning. Since the first version was released in 2020, we have added a substantial number of new features based on user feedback. Feature enhancements include policies for filter reactions, support for any one-step retrosynthesis model, a scoring framework and several additional search algorithms. To exemplify the typical use-cases of the software and highlight some learnings, we perform a large-scale analysis on several hundred thousand target molecules from diverse sources. This analysis looks at for instance route shape, stock usage and exploitation of reaction space, and points out strengths and weaknesses of our retrosynthesis approach. The software is released as open-source for educational purposes as well as to provide a reference implementation of the core algorithms for synthesis prediction. We hope that releasing the software as open-source will further facilitate innovation in developing novel methods for synthetic route prediction. AiZynthFinder is a fast, robust and extensible open-source software and can be downloaded from https://github.com/MolecularAI/aizynthfinder .

中文翻译：

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AiZynthFinder 4.0：基于 3 年工业应用经验的发展


我们提供了用于逆合成规划的 AiZynthFinder 软件包的更新概述。自 2020 年发布第一个版本以来，我们根据用户反馈添加了大量新功能。功能增强包括过滤反应策略、对任何一步逆合成模型的支持、评分框架和几种其他搜索算法。为了举例说明该软件的典型用例并突出一些经验教训，我们对来自不同来源的数十万个靶分子进行了大规模分析。该分析着眼于路线形状、库存使用和反应空间的开发，并指出了我们的逆合成方法的优缺点。该软件以开源形式发布，用于教育目的，并为综合预测提供核心算法的参考实现。我们希望以开源形式发布该软件将进一步促进开发合成路线预测新方法的创新。AiZynthFinder 是一款快速、强大且可扩展的开源软件，可以从 https://github.com/MolecularAI/aizynthfinder 下载。