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• joelib.desc.types: Javadoc index of package joelib.desc.types.


Package Samples:

• joelib.desc.types: Provides classes for defining molecular properties (descriptors).  

Classes:

• DistanceMatrix: Calculates the Distance Matrix (shortest paths from each atom to each atom) of a molecule
• LogP: Calculates the Octanol/Water partition coefficient (logP) or hydrophobicity.
• KierShape3: Calculates the Kier Shape for paths with length three.
• KierShape1: Calculates the Kier Shape for paths with length one.
• KierShape2: Calculates the Kier Shape for paths with length two.
• GraphPotentials: External rotational symmetry or graph potentials.
• GeometricalShapeCoefficient: Calculates the geometrical shape coefficient.
• HBA1: Number of Hydrogen Bond Acceptors (HBA).
• HBA2: Number of Hydrogen Bond Acceptors (HBA).
• PolarSurfaceArea: Calculates the polar surface area (PSA).
• GraphShapeCoefficient: Calculates the graph shape coefficient.
• MolarRefractivity: Calculates the molar refractivity (MR).
• HBD1: Number of Hydrogen Bond Donors (HBD).
• HBD2: Number of Hydrogen Bond Donors (HBD).
• GeometricalDiameter: Calculates the geometrical diameter.
• TopologicalDiameter: Calculates the topological diameter.
• ZagrebIndex1: Calculates the Zagreb Group Index 1.
• ZagrebIndex2: Calculates the Zagreb Group Index 2.
• AliphaticOHGroups: Number of aliphatic hydroxy groups.
• AromaticOHGroups: Number of aromatic hydroxy groups.
• GeometricalRadius: Calculates the geometrical radius.
• TopologicalRadius: Calculates the topological radius.
• ElectronegativityPauling: Electronegativity after Pauling.
• MolecularWeight: Calculates the molecular weight.
• Autocorrelation: Moreau-Broto autocorrelation.

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