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Package joelib.desc.types

Provides classes for defining molecular properties (descriptors).

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          Description

Class Summary
AcidicGroups Number of acidic groups.
AliphaticOHGroups Number of aliphatic hydroxy groups.
AromaticBonds Number of aromatic bonds.
AromaticOHGroups Number of aromatic hydroxy groups.
AtomMass Atom mass.
AtomValence Atom valence.
AtomVanDerWaalsVolume Atom Van der Waals volume.
Autocorrelation Moreau-Broto autocorrelation.
BasicGroups Number of basic groups.
DistanceMatrix Calculates the Distance Matrix (shortest paths from each atom to each atom) of a molecule
ElectronAffinity Electron affinity.
ElectronegativityPauling Electronegativity after Pauling.
FractionRotatableBonds Fraction of rotatable bonds.
GeomDistanceMatrix Geometrical distance matrix.
GeometricalDiameter Calculates the geometrical diameter.
GeometricalRadius Calculates the geometrical radius.
GeometricalShapeCoefficient Calculates the geometrical shape coefficient.
GraphPotentials External rotational symmetry or graph potentials.
GraphShapeCoefficient Calculates the graph shape coefficient.
HBA1 Number of Hydrogen Bond Acceptors (HBA).
HBA2 Number of Hydrogen Bond Acceptors (HBA).
HBD1 Number of Hydrogen Bond Donors (HBD).
HBD2 Number of Hydrogen Bond Donors (HBD).
HeavyBonds Number of heavy bonds.
HeteroCycles Number of hetero cycles.
HydrophobicGroups Number of hydrophobic groups.
KierShape1 Calculates the Kier Shape for paths with length one.
KierShape2 Calculates the Kier Shape for paths with length two.
KierShape3 Calculates the Kier Shape for paths with length three.
LogP Calculates the Octanol/Water partition coefficient (logP) or hydrophobicity.
MolarRefractivity Calculates the molar refractivity (MR).
MolecularWeight Calculates the molecular weight.
NO2Groups Number of NO2 groups.
NumberOfAtoms Number of atoms.
NumberOfB Number of bor atoms.
NumberOfBonds Number of bonds.
NumberOfBr Number of brom atoms.
NumberOfC Number of carbon atoms.
NumberOfCl Number of chlor atoms.
NumberOfF Number of fluor atoms.
NumberOfHal Number of halogen atoms.
NumberOfI Number of iod atoms.
NumberOfN Number of nitrogen atoms.
NumberOfO Number of oxygen atoms.
NumberOfP Number of phospor atoms.
NumberOfS Number of sulfur atoms.
OSOGroups Number of OSO groups.
PolarSurfaceArea Calculates the polar surface area (PSA).
RotatableBonds Number of rotatable bonds.
SO2Groups Number of SO2 groups.
SOGroups Number of SO groups.
SSKey3DS Pharmacophore fingerprint.
TopologicalDiameter Calculates the topological diameter.
TopologicalRadius Calculates the topological radius.
ZagrebIndex1 Calculates the Zagreb Group Index 1.
ZagrebIndex2 Calculates the Zagreb Group Index 2.
 

Package joelib.desc.types Description

Provides classes for defining molecular properties (descriptors).