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