Class Isotopes

  • public class Isotopes
    extends IsotopeFactory
    List of isotopes. Data is taken from the Blue Obelisk Data Repository, version 10 [Willighagen, E. and Hutchinson, G. and Niehaus, C. and Buchwald, J. and Pfeiffer, M. and Leidert, D. and Brefort, J., Blue Obelisk Data Repository (version 10)]. The data set is described in the first Blue Obelisk paper [Guha, R. et. al.. J. Chem. Inf. Model.. 2006. 46].

    The isotopes.dat file that is used by this class is a binary class of this data, improving loading times over the BODR XML representation. It is created from the original BODR files using tools from the cdk-build-util repository.

    Source code:
    Belongs to CDK module:
    • Method Detail

      • getInstance

        public static Isotopes getInstance()
                                    throws IOException
        Returns a singleton instance of this class.
        the singleton
        IOException - when reading of the data file did not work
      • clearMajorIsotopes

        public static void clearMajorIsotopes​(IAtomContainer mol)
        Clear the isotope information from atoms that are major isotopes (e.g. 12C, 1H, etc).
        mol - the molecule
      • clearMajorIsotopes

        public static void clearMajorIsotopes​(IMolecularFormula formula)
        Clear the isotope information from istopes that are major (e.g. 12C, 1H, etc).
        formula - the formula