Class MolecularFormulas
- java.lang.Object
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- com.chemaxon.calculations.elemanal.MolecularFormulas
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@PublicAPI public class MolecularFormulas extends Object
Static utility methods related to molecular formula calculations.
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static ElementalAnalysis
createAnalysis(String formula)
Constructs an elemental analysis from molecular formula.static com.chemaxon.calculations.elemanal.formula.MolecularFormula
fromFormula(String formula)
static com.chemaxon.calculations.elemanal.formula.MolecularFormula
fromMolecule(Molecule molecule)
static com.chemaxon.calculations.elemanal.formula.MolecularFormula
fromMolecule(Molecule molecule, boolean ignorePseudoLabels)
static com.chemaxon.calculations.elemanal.formula.MolecularFormula
fromMolecule(Molecule molecule, Set<Integer> filteredAtoms, boolean ignorePseudoLabels)
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Method Detail
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fromFormula
public static com.chemaxon.calculations.elemanal.formula.MolecularFormula fromFormula(String formula)
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fromMolecule
public static com.chemaxon.calculations.elemanal.formula.MolecularFormula fromMolecule(Molecule molecule, Set<Integer> filteredAtoms, boolean ignorePseudoLabels)
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fromMolecule
public static com.chemaxon.calculations.elemanal.formula.MolecularFormula fromMolecule(Molecule molecule, boolean ignorePseudoLabels)
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fromMolecule
public static com.chemaxon.calculations.elemanal.formula.MolecularFormula fromMolecule(Molecule molecule)
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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
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