Package chemaxon.calculations.elemental

Class ElementalAnalysisFactory

java.lang.Object

chemaxon.calculations.elemental.ElementalAnalysisFactory

@PublicApi
public class ElementalAnalysisFactory
extends Object

Provides static factory methods for creating ElementalAnalysis instances from various input types.

Method Summary

Modifier and Type	Method	Description
static ElementalAnalysis	createAnalysis(Molecule molecule)	Creates elemental analysis for the specified molecule.
static ElementalAnalysis	createAnalysis(Molecule molecule, boolean ignorePseudoLabels)	Creates elemental analysis for the specified molecule with the given options.
static ElementalAnalysis	createAnalysis(Molecule molecule, Set<Integer> filteredAtomIndices, boolean ignorePseudoLabels)	Creates an elemental analysis from the specified molecule with the given options.
static ElementalAnalysis	createAnalysis(String formula)	Constructs an elemental analysis from molecular formula.

Methods inherited from class java.lang.Object

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

Method Details

createAnalysis

public static ElementalAnalysis createAnalysis(Molecule molecule)

Creates elemental analysis for the specified molecule.

Parameters:

molecule - the input structure

Returns:

an ElementalAnalysis instance

createAnalysis

public static ElementalAnalysis createAnalysis(Molecule molecule,
 boolean ignorePseudoLabels)

Creates elemental analysis for the specified molecule with the given options.

Parameters:

molecule - the input structure

ignorePseudoLabels - indicates if pseudo atoms are ignored

Returns:

an ElementalAnalysis instance

createAnalysis

public static ElementalAnalysis createAnalysis(Molecule molecule,
 Set<Integer> filteredAtomIndices,
 boolean ignorePseudoLabels)

Creates an elemental analysis from the specified molecule with the given options.

Parameters:

molecule - the input structure

filteredAtomIndices - the set of atom indices to include in the analysis (if empty, all atoms are included)

ignorePseudoLabels - indicates if pseudo atoms are ignored

Returns:

an ElementalAnalysis instance

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:

chemaxon.calculations.elemental.internal.formula.InvalidFormulaException - if the parser cannot parse the formula string