Class MolecularFormulaRangeManipulator
- java.lang.Object
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- org.openscience.cdk.tools.manipulator.MolecularFormulaRangeManipulator
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Constructor Summary
Constructors Constructor Description MolecularFormulaRangeManipulator()
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static IMolecularFormulagetMaximalFormula(MolecularFormulaRange mfRange, IChemObjectBuilder builder)Returns the maximal occurrence of the IIsotope into IMolecularFormula from this MolelecularFormulaRange.static IMolecularFormulagetMinimalFormula(MolecularFormulaRange mfRange, IChemObjectBuilder builder)Returns the minimal occurrence of the IIsotope into IMolecularFormula from this MolelecularFormulaRange.static MolecularFormulaRangegetRange(IMolecularFormulaSet mfSet)Extract from a set of MolecularFormula the range of each each element found and put the element and occurrence in a new MolecularFormulaRange.
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Method Detail
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getRange
public static MolecularFormulaRange getRange(IMolecularFormulaSet mfSet)
Extract from a set of MolecularFormula the range of each each element found and put the element and occurrence in a new MolecularFormulaRange.- Parameters:
mfSet- The set of molecularFormules to inspect- Returns:
- A MolecularFormulaRange containing range occurrence of the elements
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getMaximalFormula
public static IMolecularFormula getMaximalFormula(MolecularFormulaRange mfRange, IChemObjectBuilder builder)
Returns the maximal occurrence of the IIsotope into IMolecularFormula from this MolelecularFormulaRange.- Parameters:
mfRange- The MolecularFormulaRange to analyze- Returns:
- A IMolecularFormula containing the maximal occurrence of each isotope
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getMinimalFormula
public static IMolecularFormula getMinimalFormula(MolecularFormulaRange mfRange, IChemObjectBuilder builder)
Returns the minimal occurrence of the IIsotope into IMolecularFormula from this MolelecularFormulaRange.- Parameters:
mfRange- The MolecularFormulaRange to analyze- Returns:
- A IMolecularFormula containing the minimal occurrence of each isotope
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