We present an implementation of the scaffold network in the open source cheminformatics toolkit RDKit. Scaffold networks have been introduced in the literature as a powerful method to navigate and analyze large screening data sets in medicinal chemistry. Such a network can be created by iteratively applying predefined fragmentation rules to the investigated set of small molecules and by linking the produced fragments according to their descendence. This procedure results in a network graph, where the nodes correspond to the fragments and the edges correspond to the operations producing one fragment from another. In extension to the scaffold network implementations suggested in the literature, the presented implementation in RDKit allows an enhanced flexibility in terms of customizing the fragmentation rules and enables the inclusion of atom- and bond-generic scaffolds into the network. The output, providing node and edge information on the network, enables a simple and elegant navigation through the network, laying the basis to organize and better understand the data set being investigated.

中文翻译：

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rdScaffoldNetwork：RDKit中的脚手架网络实现。

我们在开源化学信息学工具包RDKit中介绍了支架网络的实现。支架网络已在文献中作为一种强大的方法来导航和分析药物化学中的大型筛选数据集。可以通过将预定义的片段化规则反复应用到所研究的小分子集合，并根据它们的下降顺序连接产生的片段，来创建这样的网络。此过程将生成一个网络图，其中节点对应于片段，边对应于从另一个片段产生一个片段的操作。除了文献中建议的支架网络实现之外，RDKit中提出的实现在自定义碎片化规则方面允许增强的灵活性，并允许将原子和键类通用支架包含到网络中。输出提供网络上的节点和边缘信息，从而可以在网络上进行简单而优雅的导航，从而为组织和更好地理解所研究的数据集奠定了基础。