JOELib
Computational Chemistry Package

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).


JOELib
Computational Chemistry Package

Comments and Questions? mail to J.K.Wegner