article · Journal of Chemical Information and Computer Sciences · 2003

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

Christoph Steinbeck, Yongquan Han, Stefan Kühn, Oliver Horlacher, Edgar Luttmann, Egon Willighagen

Cited by 1,104Open access

Abstract

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.

Cite this paper

APA 7

Steinbeck, C., Han, Y., Kühn, S., Horlacher, O., Luttmann, E., & Willighagen, E. (2003). The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics. Journal of Chemical Information and Computer Sciences, 43(2), 493–500. https://doi.org/10.1021/ci025584y

MLA 9

Steinbeck, Christoph, et al. “The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics.” Journal of Chemical Information and Computer Sciences, vol. 43, no. 2, 2003, pp. 493–500, https://doi.org/10.1021/ci025584y.

Chicago

Steinbeck, Christoph, Yongquan Han, Stefan Kühn, Oliver Horlacher, Edgar Luttmann, and Egon Willighagen. 2003. “The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics.” Journal of Chemical Information and Computer Sciences 43 (2): 493–500. https://doi.org/10.1021/ci025584y.

Harvard

Steinbeck, C. et al. (2003) ‘The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics’, Journal of Chemical Information and Computer Sciences, 43(2), pp. 493–500. Available at: https://doi.org/10.1021/ci025584y.

BibTeX

@article{steinbeck2003chemistry,
  title = {{The Chemistry Development Kit (CDK):  An Open-Source Java Library for Chemo- and Bioinformatics}},
  author = {Steinbeck, Christoph and Han, Yongquan and Kühn, Stefan and Horlacher, Oliver and Luttmann, Edgar and Willighagen, Egon},
  journal = {Journal of Chemical Information and Computer Sciences},
  volume = {43},
  number = {2},
  pages = {493--500},
  year = {2003},
  doi = {10.1021/ci025584y}
}

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