Package com.chemaxon.calculations.elemanal

Class MolecularFormulas

java.lang.Object

com.chemaxon.calculations.elemanal.MolecularFormulas

@PublicAPI
public class MolecularFormulas
extends Object

Static utility methods related to molecular formula calculations.

Method Summary

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)

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

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