// 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];