Package | Description |
---|---|
org.openscience.cdk.formula |
Modifier and Type | Method and Description |
---|---|
IsotopePattern |
IsotopePatternGenerator.getIsotopes(IMolecularFormula molFor)
Get all combinatorial chemical isotopes given a structure.
|
static IsotopePattern |
IsotopePatternManipulator.normalize(IsotopePattern isotopeP)
Return the isotope pattern normalized to the highest abundance.
|
static IsotopePattern |
IsotopePatternManipulator.sortAndNormalizedByIntensity(IsotopePattern isotopeP)
Return the isotope pattern sorted and normalized by intensity
to the highest abundance.
|
static IsotopePattern |
IsotopePatternManipulator.sortByIntensity(IsotopePattern isotopeP)
Return the isotope pattern sorted by intensity
to the highest abundance.
|
static IsotopePattern |
IsotopePatternManipulator.sortByMass(IsotopePattern isotopeP)
Return the isotope pattern sorted by mass
to the highest abundance.
|
Modifier and Type | Method and Description |
---|---|
double |
IsotopePatternSimilarity.compare(IsotopePattern isoto1,
IsotopePattern isoto2)
Compare the IMolecularFormula with a isotope
abundance pattern.
|
static IsotopePattern |
IsotopePatternManipulator.normalize(IsotopePattern isotopeP)
Return the isotope pattern normalized to the highest abundance.
|
static IsotopePattern |
IsotopePatternManipulator.sortAndNormalizedByIntensity(IsotopePattern isotopeP)
Return the isotope pattern sorted and normalized by intensity
to the highest abundance.
|
static IsotopePattern |
IsotopePatternManipulator.sortByIntensity(IsotopePattern isotopeP)
Return the isotope pattern sorted by intensity
to the highest abundance.
|
static IsotopePattern |
IsotopePatternManipulator.sortByMass(IsotopePattern isotopeP)
Return the isotope pattern sorted by mass
to the highest abundance.
|
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