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:

IRule

Source code:

master

Belongs to CDK module:

formula

Keywords:

molecule, molecular formula

Created on:

2007-11-20

Constructor Summary

Constructors

Constructor and Description
MolecularFormulaChecker(List<IRule> rules) Construct an instance of MolecularFormulaChecker.

Method Summary

Modifier and Type	Method and Description
List<IRule>	getRules() Get the IRules to be applied to validate the IMolecularFormula.
IMolecularFormula	isValid(IMolecularFormula formula) Validate if a IMolecularFormula is valid.
Double	isValidSum(IMolecularFormula formula) Validate if a IMolecularFormula is valid.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

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 Detail

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(IMolecularFormula)

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:

isValidSum(IMolecularFormula)