The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching

dc.cclicenceCC-BYen
dc.contributor.authorWillighagen, Egon L.
dc.contributor.authorMayfield, John W.
dc.contributor.authorAlvarsson, Jonathan
dc.contributor.authorBerg, Arvid
dc.contributor.authorCarlsson, Lars
dc.contributor.authorJeliazkova, Nina
dc.contributor.authorKuhn, Stefan
dc.contributor.authorPluskal, Tomas
dc.contributor.authorRojas-Cherto, Miquel
dc.contributor.authorSpjuth, Ola
dc.contributor.authorTorrence, Gilleain
dc.contributor.authorEvelo, Chris T.
dc.contributor.authorGuha, Rajarshi
dc.contributor.authorSteinbeck, Christoph
dc.date.acceptance2017-05-16
dc.date.accessioned2020-08-24T12:55:03Z
dc.date.available2020-08-24T12:55:03Z
dc.date.issued2017-06-06
dc.descriptionopen access articleen
dc.description.abstractBackground: The Chemistry Development Kit (CDK) is a widely used open source cheminformatics toolkit, providing data structures to represent chemical concepts along with methods to manipulate such structures and perform computations on them. The library implements a wide variety of cheminformatics algorithms ranging from chemical structure canonicalization to molecular descriptor calculations and pharmacophore perception. It is used in drug discovery, metabolomics, and toxicology. Over the last 10 years, the code base has grown significantly, however, resulting in many complex interdependencies among components and poor performance of many algorithms. Results: We report improvements to the CDK v2.0 since the v1.2 release series, specifically addressing the increased functional complexity and poor performance. We first summarize the addition of new functionality, such atom typing and molecular formula handling, and improvement to existing functionality that has led to significantly better performance for substructure searching, molecular fingerprints, and rendering of molecules. Second, we outline how the CDK has evolved with respect to quality control and the approaches we have adopted to ensure stability, including a code review mechanism. Conclusions: This paper highlights our continued efforts to provide a community driven, open source cheminformatics library, and shows that such collaborative projects can thrive over extended periods of time, resulting in a high-quality and performant library. By taking advantage of community support and contributions, we show that an open source cheminformatics project can act as a peer reviewed publishing platform for scientific computing software.en
dc.exception.reasonopen access articleen
dc.funderNo external funderen
dc.identifier.citationWillighagen, E.L., Mayfield, J.W., Alvarsson, J. et al. (2017) The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching. Journal of Cheminformatics, 9, 33en
dc.identifier.doihttps://doi.org/10.1186/s13321-017-0220-4
dc.identifier.urihttps://dora.dmu.ac.uk/handle/2086/20092
dc.language.isoenen
dc.peerreviewedYesen
dc.publisherSpringeren
dc.researchinstituteCyber Technology Institute (CTI)en
dc.subjectJavaen
dc.subjectCheminformaticsen
dc.subjectBioinformaticsen
dc.subjectMetabolomicsen
dc.subjectDepictionen
dc.titleThe Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searchingen
dc.typeArticleen

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