Class HOSECodeAnalyser

  • public class HOSECodeAnalyser
    extends Object
    Analyses a molecular formula given in String format and builds an AtomContainer with the Atoms in the molecular formula. About implicit H handling: By default the methods to calculate formula, natural and canonical mass use the explicit Hs and only the explicit Hs if there is at least one in the molecule, implicit Hs are ignored. If there is no explicit H and only then the implicit Hs are used. If you use the constructor MFAnalyser(IAtomContainer ac, boolean useboth) and set useboth to true, all explicit Hs and all implicit Hs are used, the implicit ones also on atoms with explicit Hs.
    Source code:
    Belongs to CDK module:
    Created on:
    • Constructor Detail

      • HOSECodeAnalyser

        public HOSECodeAnalyser()