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.
- Read the paper on the website of the Journal of Cheminformatics.
- CDK is part of the BiGCAT Technology Hotel (Department of Bioinformatics, Maastricht University). This means that you can apply for funding to get assistance in applying this tool to your research (deadline 29 August 2017 at 14:00). Please contact Egon Willighagen for more information.