Constructor and Description |
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IsotopePatternGenerator()
Constructor for the IsotopeGenerator.
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IsotopePatternGenerator(double minIntensity)
Constructor for the IsotopeGenerator.
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Modifier and Type | Method and Description |
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IsotopePattern |
getIsotopes(IMolecularFormula molFor)
Get all combinatorial chemical isotopes given a structure.
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IsotopePatternGenerator |
setMinIntensity(double minIntensity)
Set the minimum (normalised) intensity to generate.
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IsotopePatternGenerator |
setMinResolution(double resolution)
Set the minimum resolution at which peaks within this mass difference
should be considered equivalent.
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IsotopePatternGenerator |
setStoreFormulas(boolean storeFormula)
When generating the isotope containers store the MF for each
IsotopeContainer . |
public IsotopePatternGenerator()
public IsotopePatternGenerator(double minIntensity)
minIntensity
- Minimal intensity of the isotopes to be added
in the combinatorial search (scale 0.0 to 1.0)public IsotopePatternGenerator setMinIntensity(double minIntensity)
minIntensity
- the minimum intensitypublic IsotopePatternGenerator setMinResolution(double resolution)
resolution
- the minimum resolutionpublic IsotopePatternGenerator setStoreFormulas(boolean storeFormula)
IsotopeContainer
.storeFormula
- formulas should be storedpublic IsotopePattern getIsotopes(IMolecularFormula molFor)
molFor
- The IMolecularFormula to startCopyright © 2018. All Rights Reserved.