The Chemistry Development Kit in 2024: improving cheminformatics research

Abstract

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.

Keywords

• cheminformatics
• Chemistry Development Kit
• Java