Package org.openscience.cdk.formula

Examples of org.openscience.cdk.formula.IsotopePatternGenerator


    // TODO: check if the formula is not too big (>100 of a single atom?).
    // if so, just cancel the prediction

    // Set the minimum abundance of isotope
    IsotopePatternGenerator generator = new IsotopePatternGenerator(
        minAbundance);

    org.openscience.cdk.formula.IsotopePattern pattern = generator
        .getIsotopes(cdkFormula);

    int numOfIsotopes = pattern.getNumberOfIsotopes();

    DataPoint dataPoints[] = new DataPoint[numOfIsotopes];
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Related Classes of org.openscience.cdk.formula.IsotopePatternGenerator

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