Chemical structure generators are used in cheminformatics to produce or enumerate virtual molecules based on a set of boundary conditions. The result can then be tested for properties of interest, such as adherence to measured data or for their suitability as drugs. The starting point can be a potentially fuzzy set of fragments or a molecular formula. In the latter case, the generator produces the set of constitutional isomers of the given input formula. Here we present the novel constitutional isomer generator surge based on the canonical generation path method. Surge uses the nauty package to compute automorphism groups of graphs. We outline the working principles of surge and present benchmarking results which show that surge is currently the fastest structure generator. Surge is available under a liberal open-source license.

中文翻译：

---

Surge：一个快速的开源化学图生成器

化学结构生成器用于化学信息学中，以基于一组边界条件生成或枚举虚拟分子。然后可以测试结果的感兴趣特性，例如对测量数据的依从性或它们作为药物的适用性。起点可以是一组可能模糊的片段或分子式。在后一种情况下，生成器生成给定输入公式的一组结构异构体。在这里，我们提出了基于规范生成路径方法的新型组成异构体生成器浪涌。Surge 使用 nauty 包来计算图的自同构组。我们概述了浪涌的工作原理并提供了表明浪涌是目前最快的结构生成器的基准测试结果。Surge 在自由开源许可下可用。