The concept of molecular scaffolds as defining core structures of organic molecules is utilised in many areas of chemistry and cheminformatics, e.g. drug design, chemical classification, or the analysis of high-throughput screening data. Here, we present Scaffold Generator, a comprehensive open library for the generation, handling, and display of molecular scaffolds, scaffold trees and networks. The new library is based on the Chemistry Development Kit (CDK) and highly customisable through multiple settings, e.g. five different structural framework definitions are available. For display of scaffold hierarchies, the open GraphStream Java library is utilised. Performance snapshots with natural products (NP) from the COCONUT (COlleCtion of Open Natural prodUcTs) database and drug molecules from DrugBank are reported. The generation of a scaffold network from more than 450,000 NP can be achieved within a single day.

中文翻译：

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Scaffold Generator：一个在化学开发工具包 (CDK) 中实现分子支架功能的 Java 库

定义有机分子核心结构的分子支架概念被用于化学和化学信息学的许多领域，例如药物设计、化学分类或高通量筛选数据分析。在这里，我们介绍了 Scaffold Generator，这是一个用于生成、处理和显示分子支架、支架树和网络的综合开放库。新库基于化学开发工具包 (CDK)，可通过多种设置进行高度定制，例如提供五种不同的结构框架定义。为了显示脚手架层次结构，使用了开放的 GraphStream Java 库。报告了来自 COCONUT（开放天然产物集合）数据库的天然产物 (NP) 和来自 DrugBank 的药物分子的性能快照。