2024/04/17 by Egon Willighagen, Marc Teunis, A. de Haan · 1 voice
Computer Science · Biochemistry, Genetics and Molecular Biology · #Computational Drug Discovery Methods #Genetics, Bioinformatics, and Biomedical Research #Metabolomics and Mass Spectrometry Studies
paper · pdf · doi:10.3897/rio.10.e124884
openalex publication_date 2024/04/17 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/27
Cheminformatics is the research field that deals with information about chemical systems. This includes the chemical structure which is used in computational chemistry where quantum chemistry is too complex. The Chemistry Development Kit (CDK) was one of the first Open Science libraries in chemistry, co-founded in The Netherlands. The source code goes as far back as 1997 and has been maintained for more than 25 years. The CDK is used by many tools in drug discovery, computational toxicology, and bioinformatics. This project will develop improvements to the core library and update tools using the CDK to use the latest release.