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Package joelib.desc.types
Provides classes for defining molecular properties (descriptors).
See:
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).
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| Home >> All >> joelib >> desc >> [ types overview ] | PREV PACKAGE NEXT PACKAGE | ||||||||