C# Class MetFragNET.Scoring.Scorer

ファイルを表示 Open project: NonlinearDynamics/MetFrag.NET Class Usage Examples

Public Methods

Method Description
Score ( double>.IList spectrumPeaks, IEnumerable matchedFragments, double compoundTotalBondEnergy ) : double

Private Methods

Method Description
WeightedIntensity ( double mass, double intensity, double energyRequiredToFormFragment, double bondEnergyOfUnfragmentedMolecule, double maxSpectrumInensity ) : double

Returns the "weighted intensity" for a peak in the spectrum. This combines mass, intensity and bond energy to produce a weight for the peak, with higher weighted peaks contributing to the score more.

Method Details

Score() public method

public Score ( double>.IList spectrumPeaks, IEnumerable matchedFragments, double compoundTotalBondEnergy ) : double
spectrumPeaks double>.IList
matchedFragments IEnumerable
compoundTotalBondEnergy double
return double