Package | Description |
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org.openscience.cdk.formula | |
org.openscience.cdk.formula.rules |
Modifier and Type | Method and Description |
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List<IRule> |
MassToFormulaTool.getRestrictions()
Deprecated.
Get the restrictions that must be presents in the molecular formula.
|
List<IRule> |
MolecularFormulaChecker.getRules()
Get the IRules to be applied to validate the IMolecularFormula.
|
Modifier and Type | Method and Description |
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void |
MassToFormulaTool.setRestrictions(List<IRule> rulesNew)
Deprecated.
Set the restrictions that must be presents in the molecular formula.
|
Constructor and Description |
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MolecularFormulaChecker(List<IRule> rules)
Construct an instance of MolecularFormulaChecker.
|
Modifier and Type | Class and Description |
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class |
ChargeRule
This class validate if the charge in the IMolecularFormula correspond with
a specific value.
|
class |
ElementRule
This class validate if the occurrence of the IElements in the IMolecularFormula
are into a limits.
|
class |
IsotopePatternRule
This class validate if the Isotope Pattern from a given IMolecularFormula
correspond with other to compare.
|
class |
MMElementRule
This class validate if the occurrence of the IElements in the IMolecularFormula, for
metabolites, are into a maximal limit according paper: .
|
class |
NitrogenRule
This class validate if the rule of nitrogen is kept.
|
class |
RDBERule
Ring Double Bond Equivalents (RDBE) or
Double Bond Equivalents (DBE) are calculated from valence values of
elements contained in a formula and should tell the number of bonds - or rings.
|
class |
ToleranceRangeRule
This class validate if the mass from an IMolecularFormula is
between the tolerance range give a experimental mass.
|
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