Uses of Class
ambit2.groupcontribution.GroupContributionModel

Packages that use GroupContributionModel

Package	Description
ambit2.groupcontribution
ambit2.groupcontribution.fragmentation
ambit2.groupcontribution.io

Uses of GroupContributionModel in ambit2.groupcontribution

Methods in ambit2.groupcontribution that return GroupContributionModel

Modifier and Type	Method and Description
GroupContributionModel	Learner.getModel()

Methods in ambit2.groupcontribution with parameters of type GroupContributionModel

Modifier and Type	Method and Description
static AtomGroup	Calculator.calcAtomGroup(org.openscience.cdk.interfaces.IAtom a, org.openscience.cdk.interfaces.IAtomContainer mol, GroupContributionModel model)
static BondGroup	Calculator.calcBondGroup(org.openscience.cdk.interfaces.IBond b, org.openscience.cdk.interfaces.IAtomContainer mol, GroupContributionModel model)
static Map<ICorrectionFactor,Double>	Calculator.getCorrectionFactorsCount(org.openscience.cdk.interfaces.IAtomContainer mol, GroupContributionModel model)
static Map<String,Integer>	Calculator.getGroupsCount(org.openscience.cdk.interfaces.IAtomContainer mol, GroupContributionModel model)
void	Learner.setModel(GroupContributionModel model)

Uses of GroupContributionModel in ambit2.groupcontribution.fragmentation

Methods in ambit2.groupcontribution.fragmentation with parameters of type GroupContributionModel

Modifier and Type	Method and Description
static void	Fragmentation.calcAtomFragments(Fragmentation fragmentation, DataSetObject dso, Map<org.openscience.cdk.interfaces.IAtom,int[]> atomLocDescr, GroupContributionModel gcm)
static void	Fragmentation.calcBondFragments(Fragmentation fragmentation, DataSetObject dso, Map<org.openscience.cdk.interfaces.IAtom,int[]> atomLocDescr, GroupContributionModel gcm)
static void	Fragmentation.calcCorrectionFactors(DataSetObject dso, GroupContributionModel gcm)
static void	Fragmentation.calcDGroupFragments(Fragmentation fragmentation, DataSetObject dso, Map<org.openscience.cdk.interfaces.IAtom,int[]> atomLocDescr, GroupContributionModel gcm)
static void	Fragmentation.calcGGroupFragments(Fragmentation fragmentation, DataSetObject dso, Map<org.openscience.cdk.interfaces.IAtom,int[]> atomLocDescr, GroupContributionModel gcm)
static void	Fragmentation.calcLGroupFragments(Fragmentation fragmentation, DataSetObject dso, Map<org.openscience.cdk.interfaces.IAtom,int[]> atomLocDescr, GroupContributionModel gcm)
static void	Fragmentation.calculateLocalDescriptors(DataSetObject dso, GroupContributionModel gcm)
static MatrixDouble	Fragmentation.generateCorrectionFactorMatrix(DataSet dataset, GroupContributionModel gcm)
static MatrixDouble	Fragmentation.generateFragmentationMatrix(DataSet dataset, GroupContributionModel gcm)
static void	Fragmentation.makeAtomicFragmenation(DataSetObject dso, GroupContributionModel gcm)
static void	Fragmentation.makeBondBasedFragmenation(DataSetObject dso, GroupContributionModel gcm)
static void	Fragmentation.makeCustomGroupFragmenation(DataSetObject dso, GroupContributionModel gcm)
static void	Fragmentation.makeFragmentation(DataSet dataset, GroupContributionModel gcm)
static void	Fragmentation.makeFragmentation(DataSetObject dso, GroupContributionModel gcm)
static void	Fragmentation.makeSecondOrderFragmenation(DataSetObject dso, GroupContributionModel gcm)

Uses of GroupContributionModel in ambit2.groupcontribution.io

Methods in ambit2.groupcontribution.io that return GroupContributionModel

Modifier and Type	Method and Description
GroupContributionModel	GCM2Json.loadFromJSON(File jsonConfig)
GroupContributionModel	GCM2Properties.loadFromProperties(String fileName)
static GroupContributionModel	ModelReader.readFromCfg(String cfgFileName)
static GroupContributionModel	ModelReader.readFromXML(String xmlFileName)

Methods in ambit2.groupcontribution.io with parameters of type GroupContributionModel

Modifier and Type	Method and Description
static void	ModelWriter.writeToCfg(GroupContributionModel model, String cfgFileName)
static void	ModelWriter.writeToXML(GroupContributionModel model, String xmlFileName)