Package | Description |
---|---|
org.openscience.cdk.debug | |
org.openscience.cdk.formula | |
org.openscience.cdk.interfaces | |
org.openscience.cdk.silent | |
org.openscience.cdk.tools.manipulator |
Modifier and Type | Class and Description |
---|---|
class |
DebugAdductFormula
Debugging implementation of
IAdductFormula . |
class |
DebugMolecularFormulaSet
Debugging implementation of
IMolecularFormulaSet . |
Modifier and Type | Method and Description |
---|---|
void |
DebugMolecularFormulaSet.add(IMolecularFormulaSet formulaSet)
Adds all molecularFormulas in the MolecularFormulaSet to this chemObject.
|
void |
DebugAdductFormula.add(IMolecularFormulaSet formulaSet)
Adds all molecularFormulas in the AdductFormula to this chemObject.
|
Modifier and Type | Class and Description |
---|---|
class |
AdductFormula
Class defining an adduct object in a MolecularFormula.
|
class |
MolecularFormulaSet
Class defining an set object of MolecularFormulas.
|
Modifier and Type | Method and Description |
---|---|
IMolecularFormulaSet |
MassToFormulaTool.generate(double mass)
Deprecated.
Method that actually does the work of extracting the molecular formula.
|
IMolecularFormulaSet |
MolecularFormulaGenerator.getAllFormulas()
Generates a
IMolecularFormulaSet by repeatedly calling MolecularFormulaGenerator.getNextFormula() until all possible formulas are generated. |
Modifier and Type | Method and Description |
---|---|
void |
MolecularFormulaSet.add(IMolecularFormulaSet formulaSet)
Adds all molecularFormulas in the MolecularFormulaSet to this chemObject.
|
void |
AdductFormula.add(IMolecularFormulaSet formulaSet)
Adds all molecularFormulas in the AdductFormula to this chemObject.
|
Modifier and Type | Interface and Description |
---|---|
interface |
IAdductFormula
Class defining an adduct object in a MolecularFormula.
|
Modifier and Type | Method and Description |
---|---|
void |
IMolecularFormulaSet.add(IMolecularFormulaSet formulaSet)
Adds all molecularFormulas in the MolecularFormulaSet to this chemObject.
|
Modifier and Type | Method and Description |
---|---|
void |
MolecularFormulaSet.add(IMolecularFormulaSet formulaSet)
Adds all molecularFormulas in the MolecularFormulaSet to this chemObject.
|
void |
AdductFormula.add(IMolecularFormulaSet formulaSet)
Adds all molecularFormulas in the AdductFormula to this chemObject.
|
Modifier and Type | Method and Description |
---|---|
static IMolecularFormulaSet |
MolecularFormulaSetManipulator.remove(IMolecularFormulaSet formulaSet,
IMolecularFormula formulaMin,
IMolecularFormula formulaMax)
Remove all those IMolecularFormula which are not fit theirs IElement
occurrence into a limits.
|
static IMolecularFormulaSet |
MolecularFormulaSetManipulator.remove(IMolecularFormulaSet formulaSet,
MolecularFormulaRange formulaRange)
Remove all those IMolecularFormula which are not fit theirs IElement
occurrence into a limits.
|
Modifier and Type | Method and Description |
---|---|
static boolean |
MolecularFormulaSetManipulator.contains(IMolecularFormulaSet formulaSet,
IMolecularFormula formula)
True, if the IMolecularFormulaSet contains the given IMolecularFormula but not
as object.
|
static IMolecularFormula |
MolecularFormulaSetManipulator.getMaxOccurrenceElements(IMolecularFormulaSet mfSet)
Extract from a set of MolecularFormula the maximum occurrence of each element found and
put the element and occurrence in a new IMolecularFormula.
|
static IMolecularFormula |
MolecularFormulaSetManipulator.getMinOccurrenceElements(IMolecularFormulaSet mfSet)
Extract from a set of MolecularFormula the minimal occurrence of each element found and
put the element and occurrence in a new IMolecularFormula.
|
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.
|
static IMolecularFormulaSet |
MolecularFormulaSetManipulator.remove(IMolecularFormulaSet formulaSet,
IMolecularFormula formulaMin,
IMolecularFormula formulaMax)
Remove all those IMolecularFormula which are not fit theirs IElement
occurrence into a limits.
|
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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