The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics

作者：Christoph Steinbeck, Yongquan Han, Stefan Kühn, Oliver Horlacher, Edgar Luttmann, Egon Willighagen · 发表于：Journal of Chemical Information and Computer Sciences · 年份：2003 · DOI：10.1021/ci025584y · 被引用次数：1128 · 研究领域：Computational Drug Discovery Methods、Machine Learning in Materials Science、Innovative Microfluidic and Catalytic Techniques Innovation

The Chemistry Development Kit (CDK) is a freely available open-source Java library for Structural Chemo- and Bioinformatics. Its architecture and capabilities as well as the development as an open-source project by a team of international collaborators from academic and industrial institutions is described. The CDK provides methods for many common tasks in molecular informatics, including 2D and 3D rendering of chemical structures, I/O routines, SMILES parsing and generation, ring searches, isomorphism checking, structure diagram generation, etc. Application scenarios as well as access information for interested users and potential contributors are given.