public Fragmenter(IList<Peak> peakList, FragmentationConfig config) { this.peakList = peakList; this.config = config; SetMinWeight(); ReadInNeutralLosses(); }
public IEnumerable<ResultRow> metFrag(double exactMass, string strPeaks, int mode, double mzabs, double mzppm, CancellationToken isCancelled) { var config = new FragmentationConfig(mzabs, mzppm, mode); var spectrum = new Spectrum(strPeaks, exactMass, mode); var algorithm = new FragmentationAlgorithm( new ImplicitHydrogenAdder(), new FragmentGenerator(spectrum, config), new HitsMatcher(spectrum, config)); var results = candidateSdfs .Where(c => c != null) .Where(ConnectivityChecker.isConnected) .Select((molecule, i) => algorithm.GenerateFragments(molecule, i.ToString(CultureInfo.InvariantCulture), isCancelled)) .Where(r => r != null) .ToList(); return results; }
public HitsMatcher(Spectrum spectrum, FragmentationConfig config) { this.spectrum = spectrum; this.config = config; }
public FragmentGenerator(Spectrum spectrum, FragmentationConfig config) { this.spectrum = spectrum; this.config = config; }