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;
}