Index

_

__eq__() (moiety_modeling.model.Molecule method) __init__() (moiety_modeling.analysis.ComparisonTable method) (moiety_modeling.analysis.ModelRank method) (moiety_modeling.analysis.PlotIsotopologueIntensity method) (moiety_modeling.analysis.PlotMoietyDistribution method) (moiety_modeling.analysis.ResultsAnalysis method) (moiety_modeling.model.Model method) (moiety_modeling.model.Moiety method) (moiety_modeling.model.Molecule method) (moiety_modeling.model.Relationship method) (moiety_modeling.modeling.Dataset method) (moiety_modeling.modeling.ModelOptimization method) (moiety_modeling.modeling.OptimizationManager method) (moiety_modeling.modeling.SAGAoptimization method) (moiety_modeling.modeling.SAGAseparateOptimization method) (moiety_modeling.modeling.ScipyGuess method) (moiety_modeling.modeling.ScipyOptimization method) (moiety_modeling.modeling.ScipySeparateOptimization method)

A

absDifferenceEnergyFunction() (moiety_modeling.modeling.ModelOptimization method) AICDifferenceEnergyFunction() (moiety_modeling.modeling.ModelOptimization method)

allResultsFile() (moiety_modeling.modeling.SAGAoptimization method) analyze() (moiety_modeling.analysis.ResultsAnalysis method)

B

bestResultsFile() (moiety_modeling.modeling.SAGAoptimization method)

C

cli() (in module moiety_modeling.cli)

ComparisonTable (class in moiety_modeling.analysis) creatSubdir() (moiety_modeling.modeling.SAGAoptimization method)

D

Dataset (class in moiety_modeling.modeling)

E

energyCalculation() (moiety_modeling.modeling.ModelOptimization method)

L

logDifferenceEnergyFunction() (moiety_modeling.modeling.ModelOptimization method)

M

makeTable() (moiety_modeling.analysis.ComparisonTable method) Model (class in moiety_modeling.model) ModelOptimization (class in moiety_modeling.modeling) ModelRank (class in moiety_modeling.analysis) Moiety (class in moiety_modeling.model)

moiety_modeling (module) moiety_modeling.analysis (module) moiety_modeling.cli (module) moiety_modeling.model (module) moiety_modeling.modeling (module) Molecule (class in moiety_modeling.model)

O

OptimizationManager (class in moiety_modeling.modeling) optimizationScripts() (moiety_modeling.modeling.ModelOptimization method) optimizeModels() (moiety_modeling.modeling.OptimizationManager method)

optimizeSingle() (moiety_modeling.modeling.SAGAoptimization method) (moiety_modeling.modeling.SAGAseparateOptimization method) (moiety_modeling.modeling.ScipyOptimization method) (moiety_modeling.modeling.ScipySeparateOptimization method)

P

plotIsotopologue() (moiety_modeling.analysis.PlotIsotopologueIntensity method) PlotIsotopologueIntensity (class in moiety_modeling.analysis)

plotMoiety() (moiety_modeling.analysis.PlotMoietyDistribution method) PlotMoietyDistribution (class in moiety_modeling.analysis)

R

rank() (moiety_modeling.analysis.ModelRank method)

Relationship (class in moiety_modeling.model) ResultsAnalysis (class in moiety_modeling.analysis)

S

SAGAoptimization (class in moiety_modeling.modeling) SAGAseparateOptimization (class in moiety_modeling.modeling) ScipyGuess (class in moiety_modeling.modeling)

ScipyOptimization (class in moiety_modeling.modeling) ScipySeparateOptimization (class in moiety_modeling.modeling) squareDifferenceEnergyFunction() (moiety_modeling.modeling.ModelOptimization method)