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