/** * Clear the isotope information from atoms that are major isotopes (e.g. * <sup>12</sup>C, <sup>1</sup>H, etc). * @param mol the molecule */ public static void clearMajorIsotopes(IAtomContainer mol) { for (IAtom atom : mol.atoms()) if (isMajor(atom)) { atom.setMassNumber(null); atom.setExactMass(null); atom.setNaturalAbundance(null); } }
/** * Clear the isotope information from atoms that are major isotopes (e.g. * <sup>12</sup>C, <sup>1</sup>H, etc). * @param mol the molecule */ public static void clearMajorIsotopes(IAtomContainer mol) { for (IAtom atom : mol.atoms()) if (isMajor(atom)) { atom.setMassNumber(null); atom.setExactMass(null); atom.setNaturalAbundance(null); } }
/** * Clear the isotope information from istopes that are major (e.g. * <sup>12</sup>C, <sup>1</sup>H, etc). * @param formula the formula */ public static void clearMajorIsotopes(IMolecularFormula formula) { for (IIsotope iso : FluentIterable.from(formula.isotopes()).toList()) if (isMajor(iso)) { int count = formula.getIsotopeCount(iso); formula.removeIsotope(iso); iso.setMassNumber(null); // may be immutable if (iso.getMassNumber() != null) { iso = formula.getBuilder().newInstance(IIsotope.class, iso.getSymbol()); iso.setAtomicNumber(iso.getAtomicNumber()); } iso.setExactMass(null); iso.setNaturalAbundance(null); formula.addIsotope(iso, count); } } }
/** * Clear the isotope information from istopes that are major (e.g. * <sup>12</sup>C, <sup>1</sup>H, etc). * @param formula the formula */ public static void clearMajorIsotopes(IMolecularFormula formula) { for (IIsotope iso : FluentIterable.from(formula.isotopes()).toList()) if (isMajor(iso)) { int count = formula.getIsotopeCount(iso); formula.removeIsotope(iso); iso.setMassNumber(null); // may be immutable if (iso.getMassNumber() != null) { iso = formula.getBuilder().newInstance(IIsotope.class, iso.getSymbol()); iso.setAtomicNumber(iso.getAtomicNumber()); } iso.setExactMass(null); iso.setNaturalAbundance(null); formula.addIsotope(iso, count); } } }