Class MolecularFormulas


  • @PublicAPI
    public class MolecularFormulas
    extends Object
    Static utility methods related to molecular formula calculations.
    • Method Detail

      • fromFormula

        public static com.chemaxon.calculations.elemanal.formula.MolecularFormula fromFormula​(String formula)
      • fromMolecule

        public static com.chemaxon.calculations.elemanal.formula.MolecularFormula fromMolecule​(Molecule molecule,
                                                                                               Set<Integer> filteredAtoms,
                                                                                               boolean ignorePseudoLabels)
      • fromMolecule

        public static com.chemaxon.calculations.elemanal.formula.MolecularFormula fromMolecule​(Molecule molecule,
                                                                                               boolean ignorePseudoLabels)
      • fromMolecule

        public static com.chemaxon.calculations.elemanal.formula.MolecularFormula fromMolecule​(Molecule molecule)
      • createAnalysis

        public static ElementalAnalysis createAnalysis​(String formula)
        Constructs an elemental analysis from molecular formula.

        Multiple fragments with fractional stoichiometric coefficients are supported: CH3O.0.5Na.1.5H2O, NaCl.1.5H2O, AlCl3.1.5H2O
        If the molecular formula contains any unspecified symbol (e.g. R, Pol) the analysis do not take into consideration these symbols. The analysis returns the same result for formulas either with or without these symbols.

        Parameters:
        formula - molecular formula, e.g. C3H8NO2, Al2(CO3)3.2H2O
        Returns:
        an ElementalAnalysis instance
        Throws:
        com.chemaxon.calculations.elemanal.formula.tree.InvalidFormulaException - if the parser cannot parse the formula string