Package | Description |
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org.openscience.cdk.formula | |
org.openscience.cdk.tools.manipulator |
Modifier and Type | Method and Description |
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protected void |
MolecularFormulaGenerator.checkInputParameters(IChemObjectBuilder builder,
double minMass,
double maxMass,
MolecularFormulaRange mfRange)
Checks if input parameters are valid and throws an IllegalArgumentException otherwise.
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Constructor and Description |
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MolecularFormulaGenerator(IChemObjectBuilder builder,
double minMass,
double maxMass,
MolecularFormulaRange mfRange)
Initiate the MolecularFormulaGenerator.
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Modifier and Type | Method and Description |
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static MolecularFormulaRange |
MolecularFormulaRangeManipulator.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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Modifier and Type | Method and Description |
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static IMolecularFormula |
MolecularFormulaRangeManipulator.getMaximalFormula(MolecularFormulaRange mfRange,
IChemObjectBuilder builder)
Returns the maximal occurrence of the IIsotope into IMolecularFormula
from this MolelecularFormulaRange.
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static IMolecularFormula |
MolecularFormulaRangeManipulator.getMinimalFormula(MolecularFormulaRange mfRange,
IChemObjectBuilder builder)
Returns the minimal occurrence of the IIsotope into IMolecularFormula
from this MolelecularFormulaRange.
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static IMolecularFormulaSet |
MolecularFormulaSetManipulator.remove(IMolecularFormulaSet formulaSet,
MolecularFormulaRange formulaRange)
Remove all those IMolecularFormula which are not fit theirs IElement
occurrence into a limits.
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