Package org.openscience.cdk.formula.rules

Class NitrogenRule

java.lang.Object
org.openscience.cdk.formula.rules.NitrogenRule
All Implemented Interfaces:
IRule
public class NitrogenRule extends Object implements IRule
This class validate if the rule of nitrogen is kept.

If a compound has an odd number of nitrogen atoms, then the molecular ion (the [M]+) will have an odd mass and the value for m/e will be odd.

If a compound has no nitrogen atom or an even number of nitrogen atoms, then the m/e value of [M]+ will be even.

Table 1: Parameters set by this rule.
Name Default Description
charge 0.0 The Nitrogen rule of MolecularFormula
Author:
miguelrojasch
Source code:
main
Belongs to CDK module:
formula
Created on:
2008-06-11

  • Constructor Details

    • NitrogenRule

      public NitrogenRule()
      Constructor for the NitrogenRule object.

  • Method Details

    • setParameters

      public void setParameters(Object[] params) throws CDKException
      Sets the parameters attribute of the NitrogenRule object.
      Specified by:
      setParameters in interface IRule
      Parameters:
      params - The new parameters value
      Throws:
      CDKException - Description of the Exception
      See Also:

    • getParameters

      public Object[] getParameters()
      Gets the parameters attribute of the NitrogenRule object.
      Specified by:
      getParameters in interface IRule
      Returns:
      The parameters value
      See Also:

    • validate

      public double validate(IMolecularFormula formula) throws CDKException
      Validate the nitrogen rule of this IMolecularFormula.
      Specified by:
      validate in interface IRule
      Parameters:
      formula - Parameter is the IMolecularFormula
      Returns:
      A double value meaning 1.0 True, 0.0 False
      Throws:
      CDKException - if an error occurs during the validation. See documentation for individual rules