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

Egon L. Willighagen*, John W. Mayfield, Jonathan Alvarsson, Arvid Berg, Lars Carlsson, Nina Jeliazkova, Stefan Kuhn, Tomas Pluskal, Miquel Rojas-Cherto, Ola Spjuth, Gilleain Torrance, Chris T. Evelo, Rajarshi Guha, Christoph Steinbeck

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

Original languageEnglish
Article number33
Number of pages19
JournalJournal of Cheminformatics
Volume9
DOIs
Publication statusPublished - 6 Jun 2017

Keywords

  • Java
  • Cheminformatics
  • Bioinformatics
  • Metabolomics
  • Depiction
  • SOURCE JAVA LIBRARY
  • EXTENDED VALENCE SEQUENCES
  • RESOLUTION MASS-SPECTRA
  • RING PERCEPTION
  • TARGET PREDICTION
  • SCAFFOLD HUNTER
  • BLUE-OBELISK
  • BIOCLIPSE
  • TOOL
  • FINGERPRINTS

Cite this

Willighagen, E. L., Mayfield, J. W., Alvarsson, J., Berg, A., Carlsson, L., Jeliazkova, N., Kuhn, S., Pluskal, T., Rojas-Cherto, M., Spjuth, O., Torrance, G., Evelo, C. T., Guha, R., & Steinbeck, C. (2017). The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching. Journal of Cheminformatics, 9, [33]. https://doi.org/10.1186/s13321-017-0220-4