Package org.openscience.cdk.formula

Class MolecularFormulaChecker

java.lang.Object
org.openscience.cdk.formula.MolecularFormulaChecker
public class MolecularFormulaChecker extends Object

Validate a molecular formula given in IMolecularformula object. The validation is based according different rules that you have to introduce before see IRule.

Author:
miguelrojasch
See Also:
Source code:
main
Belongs to CDK module:
formula
Keywords:
molecule, molecular formula
Created on:
2007-11-20

  • Constructor Details

    • MolecularFormulaChecker

      public MolecularFormulaChecker(List<IRule> rules)
      Construct an instance of MolecularFormulaChecker. It must be initialized with the rules to applied.
      Parameters:
      rules - A List with IRule to be applied

  • Method Details

    • getRules

      public List<IRule> getRules()
      Get the IRules to be applied to validate the IMolecularFormula.
      Returns:
      A List with IRule

    • isValidSum

      public Double isValidSum(IMolecularFormula formula)
      Validate if a IMolecularFormula is valid. The result more close to 1 means maximal probability to be valid. Opposite more close to 0 means minimal probability to be valid. To know the result in each IRule use isValid(IMolecularFormula)
      Parameters:
      formula - The IMolecularFormula value
      Returns:
      The percent of the validity
      See Also:

    • isValid

      public IMolecularFormula isValid(IMolecularFormula formula)
      Validate if a IMolecularFormula is valid. The results of each IRule which has to be applied is put into IMolecularFormula as properties. To extract the result final as the product of rule's result use isValidSum(IMolecularFormula).
      Parameters:
      formula - The IMolecularFormula value
      Returns:
      formulaWith The IMolecularFormula with the results for each IRule into properties
      See Also: