Class 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 Detail

      • NitrogenRule

        public NitrogenRule()
        Constructor for the NitrogenRule object.
    • Method Detail

      • 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()
      • 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