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

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