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Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics
Abstract
The Chemistry Development Kit (CDK) provides methods for 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. Implemented in Java, it is used both for server-side computational services, possibly equipped with a web interface, as well as for applications and client-side applets. This article introduces the CDK's new QSAR capabilities and the recently introduced interface to statistical software.
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Cited by
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Maier, L., Pruteanu, M., Kuhn, M., Zeller, G., Telzerow, A., Anderson, E. E., Brochado, A. R., Fernandez, K. C., Dose, H., Mori, H., et al. (2018) · Nature · doi:10.1038/nature25979 · Cited by 1,905
Planning chemical syntheses with deep neural networks and symbolic AI
Segler, M. H. S., Preuss, M., & Waller, M. P. (2018) · Nature · doi:10.1038/nature25978 · Cited by 1,847
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Metadata
- Authors
- Steinbeck, C., Hoppe, C., Kuhn, S., Floris, M., Guha, R., & Willighagen, E.
- Venue
- Current Pharmaceutical Design
- Publisher
- Bentham Science Publishers Ltd.
- Published
- 2006-06-01
- Volume
- 12
- Issue
- 17
- Pages
- 2111-2120
- ISSN
- 1381-6128 (ISSN-L)
- OpenAlex
- W2098889731
- Cited by
- 462
- References
- 0
- FWCI
- 19.82
- Type
- journal article
- Language
- en
- Open access
- closed
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- Steinbeck, C., Hoppe, C., Kuhn, S., Floris, M., Guha, R., & Willighagen, E. (2006). Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics. Current Pharmaceutical Design. https://doi.org/10.2174/138161206777585274
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
