Class MolecularFormulaRangeManipulator
java.lang.Object
org.openscience.cdk.tools.manipulator.MolecularFormulaRangeManipulator
Class with convenience methods that provide methods to manipulate
MolecularFormulaRange's.
- Author:
- miguelrojasch
- Source code:
- main
- Belongs to CDK module:
- formula
- Created on:
- 2007-11-20
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionstatic IMolecularFormula
getMaximalFormula
(MolecularFormulaRange mfRange, IChemObjectBuilder builder) Returns the maximal occurrence of the IIsotope into IMolecularFormula from this MolelecularFormulaRange.static IMolecularFormula
getMinimalFormula
(MolecularFormulaRange mfRange, IChemObjectBuilder builder) Returns the minimal occurrence of the IIsotope into IMolecularFormula from this MolelecularFormulaRange.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.
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Constructor Details
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MolecularFormulaRangeManipulator
public MolecularFormulaRangeManipulator()
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Method Details
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getRange
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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