Examples of net.sf.mzmine.modules.peaklistmethods.identification.formulaprediction.FormulaGenerator

Package net.sf.mzmine.modules.peaklistmethods.identification.formulaprediction

Examples of net.sf.mzmine.modules.peaklistmethods.identification.formulaprediction.FormulaGenerator

net.sf.mzmine.modules.peaklistmethods.identification.formulaprediction.FormulaGenerator
This class generates molecular formulas within given mass range and elemental composition. Its functionality is basically equivalent to CDK class MassToFormulaTool, but we cannot use MassToFormulaTool because it does not provide any way how to track progress - see getFinishedPercentage()

        final String msg = "Cannot calculate isotope pattern scores, because selected"
            + " peak does not have any isotopes. Have you run the isotope peak grouper?";
        MZmineCore.getDesktop().displayMessage(msg);
      }


      generator = new FormulaGenerator(massRange, elementRules);


      while (true) {


        if (isCanceled()) {
          return;

View Full Code Here

        continue;


      Range msmsTargetRange = msmsTolerance
          .getToleranceRange(neutralLoss);


      FormulaGenerator msmsEngine = new FormulaGenerator(msmsTargetRange,
          msmsElementRules);


      MolecularFormula formula = msmsEngine.getNextFormula();
      if (formula != null) {
        String formulaString = MolecularFormulaManipulator
            .getString(formula);
        msmsAnnotations.put(dp, formulaString);
        interpretedMSMSpeaks++;

View Full Code Here

TOP

Related Classes of net.sf.mzmine.modules.peaklistmethods.identification.formulaprediction.FormulaGenerator

net.sf.mzmine.modules.peaklistmethods.identification.formulaprediction.elements.ElementRuleSorterByMass

net.sf.mzmine.modules.peaklistmethods.identification.formulapredictionpeaklist.FormulaPredictionPeakListTask

net.sf.mzmine.modules.peaklistmethods.msms.msmsscore.MSMSScoreCalculator

org.openscience.cdk.formula.MolecularFormula

java.math.BigInteger

All source code are property of their respective owners. Java is a trademark of Sun Microsystems, Inc and owned by ORACLE Inc. Contact coftware#gmail.com.