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:
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  • Constructor Details

    • HOSECodeAnalyser

      public HOSECodeAnalyser()
  • Method Details