Package | Description |
---|---|
org.openscience.cdk.qsar | |
org.openscience.cdk.qsar.descriptors.atomic |
Modifier and Type | Class and Description |
---|---|
class |
AbstractAtomicDescriptor
Abstract atomic descriptor class with helper functions for descriptors
that require the whole molecule to calculate the descriptor values,
which in turn need to be cached for all atoms, so that they can be
retrieved one by one.
|
Modifier and Type | Class and Description |
---|---|
class |
AtomDegreeDescriptor
This class returns the number of not-Hs substituents of an atom, also defined as "atom degree".
|
class |
AtomHybridizationDescriptor
This class returns the hybridization of an atom.
|
class |
AtomHybridizationVSEPRDescriptor
This class returns the hybridization of an atom.
|
class |
AtomValenceDescriptor
This class returns the valence of an atom.
|
class |
BondsToAtomDescriptor
This class returns the number of bonds on the shortest path between two atoms.
|
class |
CovalentRadiusDescriptor
This class return the covalent radius of a given atom.
|
class |
DistanceToAtomDescriptor
This class returns the 3D distance between two atoms.
|
class |
EffectiveAtomPolarizabilityDescriptor
Effective polarizability of an heavy atom
|
class |
InductiveAtomicHardnessDescriptor
Inductive atomic hardness of an atom in a polyatomic system can be defined
as the "resistance" to a change of the atomic charge.
|
class |
InductiveAtomicSoftnessDescriptor
Inductive atomic softness of an atom in a polyatomic system can be defined
as charge delocalizing ability.
|
class |
IPAtomicHOSEDescriptor
This class returns the ionization potential of an atom containg lone
pair electrons.
|
class |
IPAtomicLearningDescriptor
This class returns the ionization potential of an atom containing lone
pair electrons.
|
class |
IsProtonInAromaticSystemDescriptor
This descriptor returns 1 if the protons is directly bonded to an aromatic system,
it returns 2 if the distance between aromatic system and proton is 2 bonds,
and it return 0 for other positions.
|
class |
IsProtonInConjugatedPiSystemDescriptor
This class evaluates if a proton is joined to a conjugated system.
|
class |
PartialPiChargeDescriptor
The calculation of pi partial charges in pi-bonded systems of an heavy
atom was made by Saller-Gasteiger.
|
class |
PartialSigmaChargeDescriptor
The calculation of sigma partial charges in sigma-bonded systems of an heavy atom
was made by Marsilli-Gasteiger.
|
class |
PartialTChargeMMFF94Descriptor
The calculation of total partial charges of an heavy atom is based on MMFF94 model.
|
class |
PartialTChargePEOEDescriptor
The calculation of total partial charges of an heavy atom is based on
Partial Equalization of Electronegativity method (PEOE-PEPE) from Gasteiger.
|
class |
PeriodicTablePositionDescriptor
This class returns the period in the periodic table of an atom belonging to an atom container
|
class |
PiElectronegativityDescriptor
Pi electronegativity is given by X = a + bq + c(q*q)
|
class |
ProtonAffinityHOSEDescriptor
This class returns the proton affinity of an atom containing.
|
class |
ProtonTotalPartialChargeDescriptor
The calculation of partial charges of an heavy atom and its protons is based on Gasteiger Marsili (PEOE).
|
class |
RDFProtonDescriptor_G3R
This class calculates G3R proton descriptors used in neural networks for H1
NMR shift .
|
class |
RDFProtonDescriptor_GDR
This class calculates GDR proton descriptors used in neural networks for H1 NMR
shift .
|
class |
RDFProtonDescriptor_GHR
This class calculates GHR proton descriptors used in neural networks for H1 NMR
shift .
|
class |
RDFProtonDescriptor_GHR_topol
This class calculates GHR topological proton descriptors used in neural networks for H1 NMR
shift .
|
class |
RDFProtonDescriptor_GSR
This class calculates GDR proton descriptors used in neural networks for H1 NMR
shift .
|
class |
SigmaElectronegativityDescriptor
Atomic descriptor that reflects that Gasteiger-Marsili sigma electronegativity.
|
class |
StabilizationPlusChargeDescriptor
The stabilization of the positive charge
(e.g.) obtained in the polar breaking of a bond is calculated from the sigma- and
lone pair-electronegativity values of the atoms that are in conjugation to the atoms
obtaining the charges.
|
class |
VdWRadiusDescriptor
This class return the VdW radius of a given atom.
|