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Library for general purpose in silico chemistry, mainly intended for mass spectrometry proteomics computations.
package se.lth.immun.chem;
public class Molecule implements IMolecule {
ElementComposition ec;
public Molecule(ElementComposition ec) {
this.ec = ec;
}
public Molecule(Element[] elements, int[] counts) {
ec = new ElementComposition(elements, counts);
}
public ElementComposition getComposition() { return ec; }
public double monoisotopicMass() { return ec.monoisotopicMass(); }
public IsotopeDistribution getIsotopeDistribution() { return ec.getIsotopeDistribution(); }
}