Examples of MolecularFormula

org.openscience.cdk.formula.MolecularFormula

Examples of org.openscience.cdk.formula.MolecularFormula

    while (true) {


      if (isCanceled())
        return;


      MolecularFormula cdkFormula = generator.getNextFormula();


      if (cdkFormula == null)
        break;


      // Mass is ok, so test other constraints

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Examples of org.openscience.cdk.formula.MolecularFormula

        }


      }


      if (currentMass >= minMass) {
        MolecularFormula cdkFormula = generateCDKFormula();
        testedCombinations++;
        increaseCounter(0);
        return cdkFormula;
      }

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Examples of org.openscience.cdk.formula.MolecularFormula


  }


  private MolecularFormula generateCDKFormula() {


    MolecularFormula cdkFormula = new MolecularFormula();


    for (int i = 0; i < elementRules.length; i++) {
      if (currentCounts[i] == 0)
        continue;
      cdkFormula.addIsotope(elementRules[i].getElementObject(),
          currentCounts[i]);
    }


    return cdkFormula;

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Examples of org.openscience.cdk.formula.MolecularFormula


        if (isCanceled()) {
          return;
        }


        MolecularFormula cdkFormula = generator.getNextFormula();


        if (cdkFormula == null) {
          break;
        }

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Examples of org.openscience.cdk.formula.MolecularFormula

          .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++;

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