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A
- ACCEPTED_PROPERTIES - Static variable in class joelib.desc.types.Autocorrelation
- ATOM_PROPERTY - Static variable in class joelib.desc.types.Autocorrelation
- AcidicGroups - class joelib.desc.types.AcidicGroups.
- Number of acidic groups.
- AcidicGroups() - Constructor for class joelib.desc.types.AcidicGroups
- AliphaticOHGroups - class joelib.desc.types.AliphaticOHGroups.
- Number of aliphatic hydroxy groups.
- AliphaticOHGroups() - Constructor for class joelib.desc.types.AliphaticOHGroups
- AromaticBonds - class joelib.desc.types.AromaticBonds.
- Number of aromatic bonds.
- AromaticBonds() - Constructor for class joelib.desc.types.AromaticBonds
- Constructor for the KierShape1 object
- AromaticOHGroups - class joelib.desc.types.AromaticOHGroups.
- Number of aromatic hydroxy groups.
- AromaticOHGroups() - Constructor for class joelib.desc.types.AromaticOHGroups
- AtomMass - class joelib.desc.types.AtomMass.
- Atom mass.
- AtomMass() - Constructor for class joelib.desc.types.AtomMass
- Constructor for the KierShape1 object
- AtomValence - class joelib.desc.types.AtomValence.
- Atom valence.
- AtomValence() - Constructor for class joelib.desc.types.AtomValence
- Constructor for the KierShape1 object
- AtomVanDerWaalsVolume - class joelib.desc.types.AtomVanDerWaalsVolume.
- Atom Van der Waals volume.
- AtomVanDerWaalsVolume() - Constructor for class joelib.desc.types.AtomVanDerWaalsVolume
- Constructor for the KierShape1 object
- Autocorrelation - class joelib.desc.types.Autocorrelation.
- Moreau-Broto autocorrelation.
- Autocorrelation() - Constructor for class joelib.desc.types.Autocorrelation
- acceptedProperties() - Method in class joelib.desc.types.Autocorrelation
- acceptedProperties() - Method in class joelib.desc.types.DistanceMatrix
- acceptedProperties() - Method in class joelib.desc.types.GeomDistanceMatrix
- acceptedProperties() - Method in class joelib.desc.types.HeavyBonds
- acceptedProperties() - Method in class joelib.desc.types.HeteroCycles
- acceptedProperties() - Method in class joelib.desc.types.SSKey3DS
- aromaticBondsName - Variable in class joelib.desc.types.SSKey3DS
B
- BasicGroups - class joelib.desc.types.BasicGroups.
- Number of basic groups.
- BasicGroups() - Constructor for class joelib.desc.types.BasicGroups
C
- cMatrix(JOEMol) - Static method in class joelib.desc.types.GraphPotentials
- Construct the matrix C, which is simply a column vector consisting of the valence for each atom
- calculate(JOEMol) - Method in class joelib.desc.types.Autocorrelation
- Description of the Method
- calculate(JOEMol, Map) - Method in class joelib.desc.types.Autocorrelation
- Description of the Method
- calculate(JOEMol, DescResult) - Method in class joelib.desc.types.Autocorrelation
- Description of the Method
- calculate(JOEMol, DescResult, Map) - Method in class joelib.desc.types.Autocorrelation
- Description of the Method
- calculate(JOEMol) - Method in class joelib.desc.types.DistanceMatrix
- Description of the Method
- calculate(JOEMol, Map) - Method in class joelib.desc.types.DistanceMatrix
- Description of the Method
- calculate(JOEMol, DescResult) - Method in class joelib.desc.types.DistanceMatrix
- Description of the Method
- calculate(JOEMol, DescResult, Map) - Method in class joelib.desc.types.DistanceMatrix
- Description of the Method
- calculate(JOEMol) - Method in class joelib.desc.types.GeomDistanceMatrix
- Description of the Method
- calculate(JOEMol, Map) - Method in class joelib.desc.types.GeomDistanceMatrix
- Description of the Method
- calculate(JOEMol, DescResult) - Method in class joelib.desc.types.GeomDistanceMatrix
- Description of the Method
- calculate(JOEMol, DescResult, Map) - Method in class joelib.desc.types.GeomDistanceMatrix
- Description of the Method
- calculate(JOEMol) - Method in class joelib.desc.types.HeavyBonds
- Description of the Method
- calculate(JOEMol, Map) - Method in class joelib.desc.types.HeavyBonds
- Description of the Method
- calculate(JOEMol, DescResult) - Method in class joelib.desc.types.HeavyBonds
- Description of the Method
- calculate(JOEMol, DescResult, Map) - Method in class joelib.desc.types.HeavyBonds
- Description of the Method
- calculate(JOEMol) - Method in class joelib.desc.types.HeteroCycles
- Description of the Method
- calculate(JOEMol, Map) - Method in class joelib.desc.types.HeteroCycles
- Description of the Method
- calculate(JOEMol, DescResult) - Method in class joelib.desc.types.HeteroCycles
- Description of the Method
- calculate(JOEMol, DescResult, Map) - Method in class joelib.desc.types.HeteroCycles
- Description of the Method
- calculate(JOEMol) - Method in class joelib.desc.types.SSKey3DS
- Description of the Method
- calculate(JOEMol, Map) - Method in class joelib.desc.types.SSKey3DS
- Description of the Method
- calculate(JOEMol, DescResult) - Method in class joelib.desc.types.SSKey3DS
- Description of the Method
- calculate(JOEMol, DescResult, Map) - Method in class joelib.desc.types.SSKey3DS
- Description of the Method
- clear() - Method in class joelib.desc.types.Autocorrelation
- Description of the Method
- clear() - Method in class joelib.desc.types.DistanceMatrix
- Description of the Method
- clear() - Method in class joelib.desc.types.GeomDistanceMatrix
- Description of the Method
- clear() - Method in class joelib.desc.types.HeavyBonds
- Description of the Method
- clear() - Method in class joelib.desc.types.HeteroCycles
- Description of the Method
- clear() - Method in class joelib.desc.types.SSKey3DS
- Description of the Method
D
- DEFAULT - Static variable in class joelib.desc.types.AcidicGroups
- DEFAULT - Static variable in class joelib.desc.types.AliphaticOHGroups
- DEFAULT - Static variable in class joelib.desc.types.AromaticOHGroups
- DEFAULT - Static variable in class joelib.desc.types.BasicGroups
- DEFAULT - Static variable in class joelib.desc.types.HBA1
- DEFAULT - Static variable in class joelib.desc.types.HBA2
- DEFAULT - Static variable in class joelib.desc.types.HBD1
- DEFAULT - Static variable in class joelib.desc.types.HBD2
- DEFAULT - Static variable in class joelib.desc.types.HydrophobicGroups
- DEFAULT - Static variable in class joelib.desc.types.NO2Groups
- DEFAULT - Static variable in class joelib.desc.types.NumberOfB
- DEFAULT - Static variable in class joelib.desc.types.NumberOfBr
- DEFAULT - Static variable in class joelib.desc.types.NumberOfC
- DEFAULT - Static variable in class joelib.desc.types.NumberOfCl
- DEFAULT - Static variable in class joelib.desc.types.NumberOfF
- DEFAULT - Static variable in class joelib.desc.types.NumberOfHal
- DEFAULT - Static variable in class joelib.desc.types.NumberOfI
- DEFAULT - Static variable in class joelib.desc.types.NumberOfN
- DEFAULT - Static variable in class joelib.desc.types.NumberOfO
- DEFAULT - Static variable in class joelib.desc.types.NumberOfP
- DEFAULT - Static variable in class joelib.desc.types.NumberOfS
- DEFAULT - Static variable in class joelib.desc.types.OSOGroups
- DEFAULT - Static variable in class joelib.desc.types.SO2Groups
- DEFAULT - Static variable in class joelib.desc.types.SOGroups
- DESC_KEY - Static variable in class joelib.desc.types.AcidicGroups
- DESC_KEY - Static variable in class joelib.desc.types.AliphaticOHGroups
- DESC_KEY - Static variable in class joelib.desc.types.AromaticBonds
- DESC_KEY - Static variable in class joelib.desc.types.AromaticOHGroups
- DESC_KEY - Static variable in class joelib.desc.types.AtomMass
- DESC_KEY - Static variable in class joelib.desc.types.AtomValence
- DESC_KEY - Static variable in class joelib.desc.types.AtomVanDerWaalsVolume
- DESC_KEY - Static variable in class joelib.desc.types.Autocorrelation
- DESC_KEY - Static variable in class joelib.desc.types.BasicGroups
- DESC_KEY - Static variable in class joelib.desc.types.DistanceMatrix
- DESC_KEY - Static variable in class joelib.desc.types.ElectronAffinity
- DESC_KEY - Static variable in class joelib.desc.types.ElectronegativityPauling
- DESC_KEY - Static variable in class joelib.desc.types.FractionRotatableBonds
- DESC_KEY - Static variable in class joelib.desc.types.GeomDistanceMatrix
- DESC_KEY - Static variable in class joelib.desc.types.GeometricalDiameter
- DESC_KEY - Static variable in class joelib.desc.types.GeometricalRadius
- DESC_KEY - Static variable in class joelib.desc.types.GeometricalShapeCoefficient
- DESC_KEY - Static variable in class joelib.desc.types.GraphPotentials
- DESC_KEY - Static variable in class joelib.desc.types.GraphShapeCoefficient
- DESC_KEY - Static variable in class joelib.desc.types.HBA1
- DESC_KEY - Static variable in class joelib.desc.types.HBA2
- DESC_KEY - Static variable in class joelib.desc.types.HBD1
- DESC_KEY - Static variable in class joelib.desc.types.HBD2
- DESC_KEY - Static variable in class joelib.desc.types.HeavyBonds
- DESC_KEY - Static variable in class joelib.desc.types.HeteroCycles
- DESC_KEY - Static variable in class joelib.desc.types.HydrophobicGroups
- DESC_KEY - Static variable in class joelib.desc.types.KierShape1
- DESC_KEY - Static variable in class joelib.desc.types.KierShape2
- DESC_KEY - Static variable in class joelib.desc.types.KierShape3
- DESC_KEY - Static variable in class joelib.desc.types.LogP
- DESC_KEY - Static variable in class joelib.desc.types.MolarRefractivity
- DESC_KEY - Static variable in class joelib.desc.types.MolecularWeight
- DESC_KEY - Static variable in class joelib.desc.types.NO2Groups
- DESC_KEY - Static variable in class joelib.desc.types.NumberOfAtoms
- DESC_KEY - Static variable in class joelib.desc.types.NumberOfB
- DESC_KEY - Static variable in class joelib.desc.types.NumberOfBonds
- DESC_KEY - Static variable in class joelib.desc.types.NumberOfBr
- DESC_KEY - Static variable in class joelib.desc.types.NumberOfC
- DESC_KEY - Static variable in class joelib.desc.types.NumberOfCl
- DESC_KEY - Static variable in class joelib.desc.types.NumberOfF
- DESC_KEY - Static variable in class joelib.desc.types.NumberOfHal
- DESC_KEY - Static variable in class joelib.desc.types.NumberOfI
- DESC_KEY - Static variable in class joelib.desc.types.NumberOfN
- DESC_KEY - Static variable in class joelib.desc.types.NumberOfO
- DESC_KEY - Static variable in class joelib.desc.types.NumberOfP
- DESC_KEY - Static variable in class joelib.desc.types.NumberOfS
- DESC_KEY - Static variable in class joelib.desc.types.OSOGroups
- DESC_KEY - Static variable in class joelib.desc.types.PolarSurfaceArea
- DESC_KEY - Static variable in class joelib.desc.types.RotatableBonds
- DESC_KEY - Static variable in class joelib.desc.types.SO2Groups
- DESC_KEY - Static variable in class joelib.desc.types.SOGroups
- DESC_KEY - Static variable in class joelib.desc.types.SSKey3DS
- DESC_KEY - Static variable in class joelib.desc.types.TopologicalDiameter
- DESC_KEY - Static variable in class joelib.desc.types.TopologicalRadius
- DESC_KEY - Static variable in class joelib.desc.types.ZagrebIndex1
- DESC_KEY - Static variable in class joelib.desc.types.ZagrebIndex2
- DistanceMatrix - class joelib.desc.types.DistanceMatrix.
- Calculates the Distance Matrix (shortest paths from each atom to each atom) of a molecule
- DistanceMatrix() - Constructor for class joelib.desc.types.DistanceMatrix
- Constructor for the DistanceMatrix object
- descInfo - Variable in class joelib.desc.types.Autocorrelation
- descInfo - Variable in class joelib.desc.types.DistanceMatrix
- descInfo - Variable in class joelib.desc.types.GeomDistanceMatrix
- descInfo - Variable in class joelib.desc.types.HeavyBonds
- descInfo - Variable in class joelib.desc.types.HeteroCycles
- descInfo - Variable in class joelib.desc.types.SSKey3DS
E
- ElectronAffinity - class joelib.desc.types.ElectronAffinity.
- Electron affinity.
- ElectronAffinity() - Constructor for class joelib.desc.types.ElectronAffinity
- Constructor for the KierShape1 object
- ElectronegativityPauling - class joelib.desc.types.ElectronegativityPauling.
- Electronegativity after Pauling.
- ElectronegativityPauling() - Constructor for class joelib.desc.types.ElectronegativityPauling
- Constructor for the KierShape1 object
F
- FractionRotatableBonds - class joelib.desc.types.FractionRotatableBonds.
- Fraction of rotatable bonds.
- FractionRotatableBonds() - Constructor for class joelib.desc.types.FractionRotatableBonds
- Constructor for the KierShape2 object
- fracRotBondsName - Variable in class joelib.desc.types.SSKey3DS
G
- GeomDistanceMatrix - class joelib.desc.types.GeomDistanceMatrix.
- Geometrical distance matrix.
- GeomDistanceMatrix() - Constructor for class joelib.desc.types.GeomDistanceMatrix
- Constructor for the DistanceMatrix object
- GeometricalDiameter - class joelib.desc.types.GeometricalDiameter.
- Calculates the geometrical diameter.
- GeometricalDiameter() - Constructor for class joelib.desc.types.GeometricalDiameter
- GeometricalRadius - class joelib.desc.types.GeometricalRadius.
- Calculates the geometrical radius.
- GeometricalRadius() - Constructor for class joelib.desc.types.GeometricalRadius
- GeometricalShapeCoefficient - class joelib.desc.types.GeometricalShapeCoefficient.
- Calculates the geometrical shape coefficient.
- GeometricalShapeCoefficient() - Constructor for class joelib.desc.types.GeometricalShapeCoefficient
- GraphPotentials - class joelib.desc.types.GraphPotentials.
- External rotational symmetry or graph potentials.
- GraphPotentials() - Constructor for class joelib.desc.types.GraphPotentials
- GraphShapeCoefficient - class joelib.desc.types.GraphShapeCoefficient.
- Calculates the graph shape coefficient.
- GraphShapeCoefficient() - Constructor for class joelib.desc.types.GraphShapeCoefficient
- gMatrix(JOEMol) - Static method in class joelib.desc.types.GraphPotentials
- Construct the matrix G, which puts each atoms valence+1 on the diagonal and and -1 on the off diagonal if two atoms are connected.
- getAtomPropertiesArray(JOEMol) - Method in class joelib.desc.types.AtomMass
- getAtomPropertiesArray(JOEMol) - Method in class joelib.desc.types.AtomValence
- getAtomPropertiesArray(JOEMol) - Method in class joelib.desc.types.AtomVanDerWaalsVolume
- getAtomPropertiesArray(JOEMol) - Method in class joelib.desc.types.ElectronAffinity
- getAtomPropertiesArray(JOEMol) - Method in class joelib.desc.types.ElectronegativityPauling
- getDefaultAtoms() - Method in class joelib.desc.types.NumberOfB
- Gets the defaultAtoms attribute of the NumberOfC object
- getDefaultAtoms() - Method in class joelib.desc.types.NumberOfBr
- Gets the defaultAtoms attribute of the NumberOfC object
- getDefaultAtoms() - Method in class joelib.desc.types.NumberOfC
- Gets the defaultAtoms attribute of the NumberOfC object
- getDefaultAtoms() - Method in class joelib.desc.types.NumberOfCl
- Gets the defaultAtoms attribute of the NumberOfC object
- getDefaultAtoms() - Method in class joelib.desc.types.NumberOfF
- Gets the defaultAtoms attribute of the NumberOfC object
- getDefaultAtoms() - Method in class joelib.desc.types.NumberOfHal
- Gets the defaultAtoms attribute of the NumberOfC object
- getDefaultAtoms() - Method in class joelib.desc.types.NumberOfI
- Gets the defaultAtoms attribute of the NumberOfC object
- getDefaultAtoms() - Method in class joelib.desc.types.NumberOfN
- Gets the defaultAtoms attribute of the NumberOfC object
- getDefaultAtoms() - Method in class joelib.desc.types.NumberOfO
- Gets the defaultAtoms attribute of the NumberOfC object
- getDefaultAtoms() - Method in class joelib.desc.types.NumberOfP
- Gets the defaultAtoms attribute of the NumberOfC object
- getDefaultAtoms() - Method in class joelib.desc.types.NumberOfS
- Gets the defaultAtoms attribute of the NumberOfC object
- getDefaultSMARTS() - Method in class joelib.desc.types.AcidicGroups
- getDefaultSMARTS() - Method in class joelib.desc.types.AliphaticOHGroups
- getDefaultSMARTS() - Method in class joelib.desc.types.AromaticOHGroups
- getDefaultSMARTS() - Method in class joelib.desc.types.BasicGroups
- getDefaultSMARTS() - Method in class joelib.desc.types.HBA1
- getDefaultSMARTS() - Method in class joelib.desc.types.HBA2
- getDefaultSMARTS() - Method in class joelib.desc.types.HBD1
- getDefaultSMARTS() - Method in class joelib.desc.types.HBD2
- getDefaultSMARTS() - Method in class joelib.desc.types.HydrophobicGroups
- getDefaultSMARTS() - Method in class joelib.desc.types.NO2Groups
- getDefaultSMARTS() - Method in class joelib.desc.types.OSOGroups
- getDefaultSMARTS() - Method in class joelib.desc.types.SO2Groups
- getDefaultSMARTS() - Method in class joelib.desc.types.SOGroups
- getDescInfo() - Method in class joelib.desc.types.Autocorrelation
- Description of the Method
- getDescInfo() - Method in class joelib.desc.types.DistanceMatrix
- Description of the Method
- getDescInfo() - Method in class joelib.desc.types.GeomDistanceMatrix
- Description of the Method
- getDescInfo() - Method in class joelib.desc.types.HeavyBonds
- Description of the Method
- getDescInfo() - Method in class joelib.desc.types.HeteroCycles
- Description of the Method
- getDescInfo() - Method in class joelib.desc.types.SSKey3DS
- Description of the Method
- getDescription() - Method in class joelib.desc.types.Autocorrelation
- Gets the description attribute of the Descriptor object
- getDescription() - Method in class joelib.desc.types.DistanceMatrix
- Gets the description attribute of the Descriptor object
- getDescription() - Method in class joelib.desc.types.GeomDistanceMatrix
- Gets the description attribute of the Descriptor object
- getDescription() - Method in class joelib.desc.types.HeavyBonds
- Gets the description attribute of the Descriptor object
- getDescription() - Method in class joelib.desc.types.HeteroCycles
- Gets the description attribute of the Descriptor object
- getDescription() - Method in class joelib.desc.types.SSKey3DS
- Gets the description attribute of the Descriptor object
- getDoubleAtomProperties(JOEMol) - Method in class joelib.desc.types.GraphPotentials
- getDoubleValue(JOEMol) - Method in class joelib.desc.types.FractionRotatableBonds
- Gets the defaultAtoms attribute of the NumberOfC object
- getDoubleValue(JOEMol) - Method in class joelib.desc.types.GeometricalDiameter
- Gets the defaultAtoms attribute of the NumberOfC object
- getDoubleValue(JOEMol) - Method in class joelib.desc.types.GeometricalRadius
- Gets the defaultAtoms attribute of the NumberOfC object
- getDoubleValue(JOEMol) - Method in class joelib.desc.types.GeometricalShapeCoefficient
- Gets the defaultAtoms attribute of the NumberOfC object
- getDoubleValue(JOEMol) - Method in class joelib.desc.types.GraphShapeCoefficient
- Gets the defaultAtoms attribute of the NumberOfC object
- getDoubleValue(JOEMol) - Method in class joelib.desc.types.KierShape1
- Gets the doubleValue attribute of the KierShape1 object
- getDoubleValue(JOEMol) - Method in class joelib.desc.types.KierShape2
- Gets the doubleValue attribute of the KierShape2 object
- getDoubleValue(JOEMol) - Method in class joelib.desc.types.KierShape3
- Gets the doubleValue attribute of the KierShape3 object
- getDoubleValue(JOEMol) - Method in class joelib.desc.types.LogP
- Gets the defaultAtoms attribute of the NumberOfC object
- getDoubleValue(JOEMol) - Method in class joelib.desc.types.MolarRefractivity
- Gets the defaultAtoms attribute of the NumberOfC object
- getDoubleValue(JOEMol) - Method in class joelib.desc.types.MolecularWeight
- Gets the doubleValue attribute of the KierShape1 object
- getDoubleValue(JOEMol) - Method in class joelib.desc.types.PolarSurfaceArea
- Gets the defaultAtoms attribute of the NumberOfC object
- getDoubleValue(JOEMol) - Method in class joelib.desc.types.ZagrebIndex1
- Gets the doubleValue attribute of the ZagrebIndex1 object
- getDoubleValue(JOEMol) - Method in class joelib.desc.types.ZagrebIndex2
- getFingerprintPatterns() - Static method in class joelib.desc.types.SSKey3DS
- getIntValue(JOEMol) - Method in class joelib.desc.types.AromaticBonds
- Gets the doubleValue attribute of the KierShape1 object
- getIntValue(JOEMol) - Method in class joelib.desc.types.NumberOfAtoms
- Gets the doubleValue attribute of the KierShape1 object
- getIntValue(JOEMol) - Method in class joelib.desc.types.NumberOfBonds
- Gets the doubleValue attribute of the KierShape1 object
- getIntValue(JOEMol) - Method in class joelib.desc.types.RotatableBonds
- Gets the doubleValue attribute of the KierShape1 object
- getIntValue(JOEMol) - Method in class joelib.desc.types.TopologicalDiameter
- Gets the defaultAtoms attribute of the NumberOfC object
- getIntValue(JOEMol) - Method in class joelib.desc.types.TopologicalRadius
- Gets the defaultAtoms attribute of the NumberOfC object
- graphPotentials(JOEMol) - Static method in class joelib.desc.types.GraphPotentials
- Calculate the Graph Potentials of a molecule based on V.E.
H
- HBA1 - class joelib.desc.types.HBA1.
- Number of Hydrogen Bond Acceptors (HBA).
- HBA1() - Constructor for class joelib.desc.types.HBA1
- HBA2 - class joelib.desc.types.HBA2.
- Number of Hydrogen Bond Acceptors (HBA).
- HBA2() - Constructor for class joelib.desc.types.HBA2
- HBD1 - class joelib.desc.types.HBD1.
- Number of Hydrogen Bond Donors (HBD).
- HBD1() - Constructor for class joelib.desc.types.HBD1
- HBD2 - class joelib.desc.types.HBD2.
- Number of Hydrogen Bond Donors (HBD).
- HBD2() - Constructor for class joelib.desc.types.HBD2
- HeavyBonds - class joelib.desc.types.HeavyBonds.
- Number of heavy bonds.
- HeavyBonds() - Constructor for class joelib.desc.types.HeavyBonds
- Constructor for the KierShape1 object
- HeteroCycles - class joelib.desc.types.HeteroCycles.
- Number of hetero cycles.
- HeteroCycles() - Constructor for class joelib.desc.types.HeteroCycles
- Constructor for the KierShape1 object
- HydrophobicGroups - class joelib.desc.types.HydrophobicGroups.
- Number of hydrophobic groups.
- HydrophobicGroups() - Constructor for class joelib.desc.types.HydrophobicGroups
- hasAromatic5Ring(JOEMol) - Method in class joelib.desc.types.SSKey3DS
- Description of the Method
- hasDoubleBond(JOEMol) - Method in class joelib.desc.types.SSKey3DS
- Description of the Method
- hasHalogen(JOEMol) - Method in class joelib.desc.types.SSKey3DS
- Description of the Method
- hasHeteroCycle(JOEMol) - Method in class joelib.desc.types.SSKey3DS
- Description of the Method
- hasNRing(JOEMol) - Method in class joelib.desc.types.SSKey3DS
- Description of the Method
- hasNonAromatic5Ring(JOEMol) - Method in class joelib.desc.types.SSKey3DS
- Description of the Method
- hasRingGreater9(JOEMol) - Method in class joelib.desc.types.SSKey3DS
- Description of the Method
- hasSMARTSPattern(JOEMol, String) - Method in class joelib.desc.types.SSKey3DS
- Description of the Method
- hbaDescriptorName - Variable in class joelib.desc.types.SSKey3DS
- hbdDescriptorName - Variable in class joelib.desc.types.SSKey3DS
I
- initSingleSMARTS(Hashtable, String, String) - Static method in class joelib.desc.types.SSKey3DS
- initialize(Map) - Method in class joelib.desc.types.Autocorrelation
- Description of the Method
- initialize(Map) - Method in class joelib.desc.types.DistanceMatrix
- Description of the Method
- initialize(Map) - Method in class joelib.desc.types.GeomDistanceMatrix
- Description of the Method
- initialize(Map) - Method in class joelib.desc.types.HeavyBonds
- Description of the Method
- initialize(Map) - Method in class joelib.desc.types.HeteroCycles
- Description of the Method
- initialize(Map) - Method in class joelib.desc.types.SSKey3DS
- Description of the Method
J
- joelib.desc.types - package joelib.desc.types
- Provides classes for defining molecular properties (descriptors).
K
- KierShape1 - class joelib.desc.types.KierShape1.
- Calculates the Kier Shape for paths with length one.
- KierShape1() - Constructor for class joelib.desc.types.KierShape1
- Constructor for the KierShape1 object
- KierShape2 - class joelib.desc.types.KierShape2.
- Calculates the Kier Shape for paths with length two.
- KierShape2() - Constructor for class joelib.desc.types.KierShape2
- Constructor for the KierShape2 object
- KierShape3 - class joelib.desc.types.KierShape3.
- Calculates the Kier Shape for paths with length three.
- KierShape3() - Constructor for class joelib.desc.types.KierShape3
- Constructor for the KierShape3 object
L
- LogP - class joelib.desc.types.LogP.
- Calculates the Octanol/Water partition coefficient (logP) or hydrophobicity.
- LogP() - Constructor for class joelib.desc.types.LogP
- logger - Static variable in class joelib.desc.types.AcidicGroups
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.AliphaticOHGroups
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.AromaticBonds
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.AromaticOHGroups
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.AtomMass
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.AtomValence
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.AtomVanDerWaalsVolume
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.Autocorrelation
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.BasicGroups
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.DistanceMatrix
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.ElectronAffinity
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.ElectronegativityPauling
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.FractionRotatableBonds
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.GeomDistanceMatrix
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.GeometricalDiameter
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.GeometricalRadius
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.GeometricalShapeCoefficient
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.GraphPotentials
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.GraphShapeCoefficient
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.HBA1
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.HBA2
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.HBD1
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.HBD2
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.HeavyBonds
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.HeteroCycles
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.HydrophobicGroups
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.KierShape1
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.KierShape2
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.KierShape3
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.LogP
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.MolarRefractivity
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.MolecularWeight
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.NO2Groups
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.NumberOfAtoms
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.NumberOfB
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.NumberOfBonds
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.NumberOfBr
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.NumberOfC
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.NumberOfCl
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.NumberOfF
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.NumberOfHal
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.NumberOfI
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.NumberOfN
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.NumberOfO
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.NumberOfP
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.NumberOfS
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.OSOGroups
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.PolarSurfaceArea
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.RotatableBonds
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.SO2Groups
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.SOGroups
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.SSKey3DS
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.TopologicalDiameter
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.TopologicalRadius
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.ZagrebIndex1
- Obtain a suitable logger.
- logger - Static variable in class joelib.desc.types.ZagrebIndex2
- Obtain a suitable logger.
M
- MolarRefractivity - class joelib.desc.types.MolarRefractivity.
- Calculates the molar refractivity (MR).
- MolarRefractivity() - Constructor for class joelib.desc.types.MolarRefractivity
- MolecularWeight - class joelib.desc.types.MolecularWeight.
- Calculates the molecular weight.
- MolecularWeight() - Constructor for class joelib.desc.types.MolecularWeight
- Constructor for the KierShape1 object
N
- NO2Groups - class joelib.desc.types.NO2Groups.
- Number of NO2 groups.
- NO2Groups() - Constructor for class joelib.desc.types.NO2Groups
- NumberOfAtoms - class joelib.desc.types.NumberOfAtoms.
- Number of atoms.
- NumberOfAtoms() - Constructor for class joelib.desc.types.NumberOfAtoms
- Constructor for the KierShape1 object
- NumberOfB - class joelib.desc.types.NumberOfB.
- Number of bor atoms.
- NumberOfB() - Constructor for class joelib.desc.types.NumberOfB
- NumberOfBonds - class joelib.desc.types.NumberOfBonds.
- Number of bonds.
- NumberOfBonds() - Constructor for class joelib.desc.types.NumberOfBonds
- Constructor for the KierShape1 object
- NumberOfBr - class joelib.desc.types.NumberOfBr.
- Number of brom atoms.
- NumberOfBr() - Constructor for class joelib.desc.types.NumberOfBr
- NumberOfC - class joelib.desc.types.NumberOfC.
- Number of carbon atoms.
- NumberOfC() - Constructor for class joelib.desc.types.NumberOfC
- NumberOfCl - class joelib.desc.types.NumberOfCl.
- Number of chlor atoms.
- NumberOfCl() - Constructor for class joelib.desc.types.NumberOfCl
- NumberOfF - class joelib.desc.types.NumberOfF.
- Number of fluor atoms.
- NumberOfF() - Constructor for class joelib.desc.types.NumberOfF
- NumberOfHal - class joelib.desc.types.NumberOfHal.
- Number of halogen atoms.
- NumberOfHal() - Constructor for class joelib.desc.types.NumberOfHal
- NumberOfI - class joelib.desc.types.NumberOfI.
- Number of iod atoms.
- NumberOfI() - Constructor for class joelib.desc.types.NumberOfI
- NumberOfN - class joelib.desc.types.NumberOfN.
- Number of nitrogen atoms.
- NumberOfN() - Constructor for class joelib.desc.types.NumberOfN
- NumberOfO - class joelib.desc.types.NumberOfO.
- Number of oxygen atoms.
- NumberOfO() - Constructor for class joelib.desc.types.NumberOfO
- NumberOfP - class joelib.desc.types.NumberOfP.
- Number of phospor atoms.
- NumberOfP() - Constructor for class joelib.desc.types.NumberOfP
- NumberOfS - class joelib.desc.types.NumberOfS.
- Number of sulfur atoms.
- NumberOfS() - Constructor for class joelib.desc.types.NumberOfS
O
- OSOGroups - class joelib.desc.types.OSOGroups.
- Number of OSO groups.
- OSOGroups() - Constructor for class joelib.desc.types.OSOGroups
P
- PolarSurfaceArea - class joelib.desc.types.PolarSurfaceArea.
- Calculates the polar surface area (PSA).
- PolarSurfaceArea() - Constructor for class joelib.desc.types.PolarSurfaceArea
- propertyName - Variable in class joelib.desc.types.Autocorrelation
R
- RotatableBonds - class joelib.desc.types.RotatableBonds.
- Number of rotatable bonds.
- RotatableBonds() - Constructor for class joelib.desc.types.RotatableBonds
- Constructor for the KierShape1 object
S
- SO2Groups - class joelib.desc.types.SO2Groups.
- Number of SO2 groups.
- SO2Groups() - Constructor for class joelib.desc.types.SO2Groups
- SOGroups - class joelib.desc.types.SOGroups.
- Number of SO groups.
- SOGroups() - Constructor for class joelib.desc.types.SOGroups
- SSKey3DS - class joelib.desc.types.SSKey3DS.
- Pharmacophore fingerprint.
- SSKey3DS() - Constructor for class joelib.desc.types.SSKey3DS
- Constructor for the KierShape2 object
- smartsPatterns - Static variable in class joelib.desc.types.SSKey3DS
T
- TopologicalDiameter - class joelib.desc.types.TopologicalDiameter.
- Calculates the topological diameter.
- TopologicalDiameter() - Constructor for class joelib.desc.types.TopologicalDiameter
- TopologicalRadius - class joelib.desc.types.TopologicalRadius.
- Calculates the topological radius.
- TopologicalRadius() - Constructor for class joelib.desc.types.TopologicalRadius
- testDescriptor() - Method in class joelib.desc.types.Autocorrelation
- Test the implementation of this descriptor.
- testDescriptor() - Method in class joelib.desc.types.DistanceMatrix
- Test the implementation of this descriptor.
- testDescriptor() - Method in class joelib.desc.types.GeomDistanceMatrix
- Test the implementation of this descriptor.
- testDescriptor() - Method in class joelib.desc.types.HeavyBonds
- Test the implementation of this descriptor.
- testDescriptor() - Method in class joelib.desc.types.HeteroCycles
- Test the implementation of this descriptor.
- testDescriptor() - Method in class joelib.desc.types.SSKey3DS
- Test the implementation of this descriptor.
Z
- ZagrebIndex1 - class joelib.desc.types.ZagrebIndex1.
- Calculates the Zagreb Group Index 1.
- ZagrebIndex1() - Constructor for class joelib.desc.types.ZagrebIndex1
- Constructor for the ZagrebIndex1 object
- ZagrebIndex2 - class joelib.desc.types.ZagrebIndex2.
- Calculates the Zagreb Group Index 2.
- ZagrebIndex2() - Constructor for class joelib.desc.types.ZagrebIndex2
- Constructor for the ZagrebIndex2 object
A B C D E F G H I J K L M N O P R S T Z
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