33 return QString(this->
getSequence()).replace(
"L",
"I");
97 return QString(
"%1 %2 %3 %4 %5")
virtual int getNumberOfIsotope(Isotope isotope) const =0
get the number of isotopes C13, H2, O17, O18, N15, S33, S34, S36 in the molecule
virtual int getNumberOfAtom(AtomIsotopeSurvey atom) const =0
get the number of atom C, O, N, H in the molecule
virtual const QString getSequence() const =0
amino acid sequence without modification
virtual const QString getSequenceLi() const
amino acid sequence without modification where L are replaced by I
virtual const QString getFormula(unsigned int charge) const final
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...