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C# Class MetFragNET.Fragmentation.Fragmenter

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

Public Methods

Method	Description
Fragmenter ( IList peakList, FragmentationConfig config ) : System
GenerateFragmentsEfficient ( IAtomContainer atomContainer, bool verbose, int treeDepthMax, string identifier, CancellationToken isCancelled ) : List
markAllBonds ( IAtomContainer original ) : IAtomContainer

Private Methods

Method	Description
AddNeutralLosses ( IAtomContainer fragment, IMolecularFormula fragmentFormula, bool initialMolecule ) : IEnumerable
GetAtomBondsDictionary ( IAtomContainer atomContainer ) : IList>.IDictionary
ReadInNeutralLosses ( ) : void
SetMinWeight ( ) : void
addFragmentToListMap ( IAtomContainer frag, System.String currentSumFormula ) : void
addFragmentToListMapReplace ( IAtomContainer frag, System.String currentSumFormula ) : void
createMolecule ( IAtomContainer atomContainer, System.String bondEnergy, int treeDepth ) : IMolecule
getFragmentMass ( IAtomContainer fragment, double mass ) : double
getSplitableBonds ( IAtomContainer atomContainer, IDictionary atomBonds ) : List
identicalAtoms ( IAtomContainer molecule1, List fragsToCompare ) : bool
isHeavyEnough ( System.Double mass ) : bool
isIdentical ( IAtomContainer fragment, string currentSumFormula ) : bool
makeAtomContainer ( IAtom atom, List parts ) : IAtomContainer
prepareAtomWeights ( IAtomContainer mol ) : bool
preprocessMolecule ( IAtomContainer original ) : bool
setBondEnergy ( IAtomContainer mol, System.Double bondEnergy ) : IAtomContainer
setBondEnergy ( IAtomContainer origMol, IAtomContainer mol, System.Double bondEnergy ) : IAtomContainer
splitMolecule ( IAtomContainer atomContainer, IBond bond, IDictionary atomBonds ) : IEnumerable
traverse ( IDictionary atomBonds, IAtom atom, List bondList, IBond bondToRemove ) : List
traverse ( IDictionary atomBonds, IAtom atom, List bondList, IBond bondToRemove, IBond bondToRemove2 ) : List

Method Details