TY - JOUR A1 - Schaub, Jonas A1 - Zander, Julian A1 - Zielesny, Achim A1 - Steinbeck, Christoph T1 - Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK) T2 - Journal of Cheminformatics N2 - 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. KW - Cheminformatics KW - Chemistry Development Kit KW - CDK KW - Natural products KW - Scaffold KW - Scaffold tree KW - Scaffold network KW - Fragmentation KW - Chemical space KW - Clustering Y1 - 2022 UR - https://whge.opus.hbz-nrw.de/frontdoor/index/index/docId/4201 SN - 1758-2946 VL - 2022 IS - 14:79 PB - BioMed Central CY - London ER -