Updated isotope pattern calculation algorithm to IsoSpec (http://pubs.acs.org/doi/abs/10.1021/acs.analchem.6b01459):
- faster than previously used Ecipex (http://pubs.acs.org/doi/full/10.1021/ac500108n)
- KissFFT dependency has been dropped
- user can set desired total probability instead of simply thresholding:
isotopePattern(desired_probability=..., threshold=0)