Structures Data File

SDF
Dateiendung: .sd, .sdf
MIME-Type: chemical/x-mdl-sdfile


Structures Data File kurz SDF oder SDFile ist ein textbasiertes Dateiformat, das ursprünglich von der Firma MDL Information Systems entwickelt wurde, um eine Liste molekularer Strukturen mit zugehörigen Eigenschaften zu verwalten.[1] Der Konverter OpenBabel unterstützt das Dateiformat.[2] Die Datenbank PubChem unterstützt es als standardisiertes Ausgabeformat.[3] KNIME und das Chemistry Development Kit unterstützen das Format.[4]

Einzelnachweise

  1. ↑ Arthur Dalby, James G. Nourse, W. Douglas Hounshell, Ann K. I. Gushurst, David L. Grier, Burton A. Leland, John Laufer: Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited. In: Journal of Chemical Information and Computer Sciences. Band 32, Nr. 3, 1992, ISSN 0095-2338, S. 244–255, doi:10.1021/ci00007a012.
  2. ↑ Noel M. O'Boyle, Michael Banck, Craig A. James, Chris Morley, Tim Vandermeersch, Geoffrey R. Hutchison: Open Babel: An open chemical toolbox. In: Journal of Cheminformatics. Band 3, Nr. 1, 2011, ISSN 1758-2946, S. 33, doi:10.1186/1758-2946-3-33.
  3. ↑ Sunghwan Kim, Jie Chen, Tiejun Cheng, Asta Gindulyte, Jia He, Siqian He, Qingliang Li, Benjamin A Shoemaker, Paul A Thiessen, B. o. Yu, Leonid Zaslavsky, Jian Zhang, Evan E Bolton: PubChem 2023 update. In: Nucleic Acids Research. Band 51, D1, 6. Januar 2023, S. D1373, doi:10.1093/nar/gkac956.
  4. ↑ Stephan Beisken, Thorsten Meinl, Bernd Wiswedel, Luis F de Figueiredo, Michael Berthold, Christoph Steinbeck: KNIME-CDK: Workflow-driven cheminformatics. In: BMC Bioinformatics. Band 14, 2013, ISSN 1471-2105, S. 257, doi:10.1186/1471-2105-14-257, PMID 24103053, PMC 3765822 (freier Volltext).

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