public class MMElementRule extends Object implements IRule
The rules is based from Tobias Kind paper with the title "Seven Golden Rules for heuristic filtering of molecular formula" .
This rule uses these parameters:
Name | Default | Description |
database | willey | Mass spectral databases extraction |
massRange | < 500 | Mass to take account |
Modifier and Type | Class and Description |
---|---|
static class |
MMElementRule.Database
A enumeration of the possible databases
according the rules
|
static class |
MMElementRule.RangeMass
A enumeration of the possible mass range
according the rules
|
Constructor and Description |
---|
MMElementRule()
Constructor for the MMElementRule object.
|
Modifier and Type | Method and Description |
---|---|
Object[] |
getParameters()
Gets the parameters attribute of the MMElementRule object.
|
void |
setParameters(Object[] params)
Sets the parameters attribute of the MMElementRule object.
|
double |
validate(IMolecularFormula formula)
Validate the occurrence of this IMolecularFormula.
|
public MMElementRule()
IOException
- If an error occurs when reading atom type informationClassNotFoundException
- If an error occurs during tom typingpublic void setParameters(Object[] params) throws CDKException
setParameters
in interface IRule
params
- The new parameters valueCDKException
- Description of the ExceptiongetParameters()
public Object[] getParameters()
getParameters
in interface IRule
setParameters(java.lang.Object[])
public double validate(IMolecularFormula formula) throws CDKException
validate
in interface IRule
formula
- Parameter is the IMolecularFormulaCDKException
- if an error occurs during the validation. See
documentation for individual rules