The Chemistry Development Kit (CDK):  an open-source Java library for chemo- and bioinformatics

A team including Maastricht University’s Egon Willighagen has published a paper about their Chemistry Development Kit (CDK). This is a freely available open-source Java library for chemo- and bioinformatics. Willighagen: “We are happy to help researchers to implement the kit in their research practice. There are funding opportunities for this, for instance via eScience projects, the Enabling technologies Hotels Call, and more. People can contact me for more information.”

The paper describes the CDK’s architecture and capabilities, as well as its development by a team of international collaborators from academic and industrial institutions . 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.

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