Package joelib.desc.types

Provides representating classes for the calculation of molecular properties (descriptors).

See:
Description

Class Summary

AcidicGroups	Number of acidic groups.
AliphaticOHGroups	Number of aliphatic hydroxy groups.
APropertyDistanceMatrix	Calculates the Distance Matrix (shortest paths from each atom to each atom) of a molecule
AromaticBonds	Number of aromatic bonds.
AromaticOHGroups	Number of aromatic hydroxy groups.
AtomInAcceptor	Is this atom an acceptor (acceptor field) for a carbonyl oxygen probe.
AtomInAromaticSystem	Is this atom part of an aromatic system.
AtomInConjEnvironment	Is this atom part of a conjugated system.
AtomInDonAcc	Is this atom an acceptor or donor (acceptor/donor field) for a carbonyl oxygen or amino hydrogen probe.
AtomInDonor	Is this atom an donor (donor field) for a amino hydrogen probe.
AtomInRing	Is this atom a ring atom.
AtomInTerminalCarbon	Is this atom a terminal carbon atom.
AtomIsNegative	Is this atom negatively charged atom.
AtomIsPositive	Is this atom positively charged atom.
AtomMass	Atom mass.
AtomType	Atom type (JOELib internal).
AtomValence	Atom valence.
AtomVanDerWaalsVolume	Atom Van der Waals volume.
Autocorrelation	Moreau-Broto autocorrelation.
BasicGroups	Number of basic groups.
BCUT	BCUT matrix descriptor (depends on atom properties used).
BurdenEigenvalues	Burden matrix descriptor (depends on single atom property used).
BurdenModifiedEigenvalues	Burden modified matrix descriptor (depends on single atom property used).
ConjElectroTopolState	Conjugated electrotopological state descriptor.
ConjugatedTopologicalDistance	Conjugated topological distance.
DistanceDistanceMatrix	Calculates the Distance Matrix (shortest paths from each atom to each atom) of a molecule
DistanceMatrix	Calculates the Distance Matrix (shortest paths from each atom to each atom) of a molecule
ElectrogeometricalState	Electrogeometrical state descriptor (EGSTATE).
ElectronAffinity	Electron affinity.
ElectronegativityPauling	Electronegativity after Pauling.
ElectrotopologicalState	Electrotolpogical state descriptor (ESTATE).
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.
GlobalTopologicalChargeIndex	Calculates the Topological Charge Index.
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.
IntrinsicState	Atom valences.
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).
RadialDistributionFunction	Radial Basis Function (RDF).
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.
WeightedBurdenEigenvalues
WeightedBurdenModifiedEigenvalues
ZagrebIndex1	Calculates the Zagreb Group Index 1.
ZagrebIndex2	Calculates the Zagreb Group Index 2.

Package joelib.desc.types Description

Provides representating classes for the calculation of molecular properties (descriptors).