Package | Description |
---|---|
org.openscience.cdk.qsar.descriptors.atomic |
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 [Aires-de-Sousa, J. and Hemmer, M.C. and Gasteiger, J., Prediction of 1H NMR Chemical Shifts Using Neural Networks, J. Chem. Inf. Mod., 2002, 74:80-90].
|
class |
RDFProtonDescriptor_GDR
This class calculates GDR proton descriptors used in neural networks for H1 NMR
shift [Aires-de-Sousa, J. and Hemmer, M.C. and Gasteiger, J., Prediction of 1H NMR Chemical Shifts Using Neural Networks, J. Chem. Inf. Mod., 2002, 74:80-90].
|
class |
RDFProtonDescriptor_GHR
This class calculates GHR proton descriptors used in neural networks for H1 NMR
shift [Aires-de-Sousa, J. and Hemmer, M.C. and Gasteiger, J., Prediction of 1H NMR Chemical Shifts Using Neural Networks, J. Chem. Inf. Mod., 2002, 74:80-90].
|
class |
RDFProtonDescriptor_GHR_topol
This class calculates GHR topological proton descriptors used in neural networks for H1 NMR
shift [Aires-de-Sousa, J. and Hemmer, M.C. and Gasteiger, J., Prediction of 1H NMR Chemical Shifts Using Neural Networks, J. Chem. Inf. Mod., 2002, 74:80-90].
|
class |
RDFProtonDescriptor_GSR
This class calculates GDR proton descriptors used in neural networks for H1 NMR
shift [Aires-de-Sousa, J. and Hemmer, M.C. and Gasteiger, J., Prediction of 1H NMR Chemical Shifts Using Neural Networks, J. Chem. Inf. Mod., 2002, 74:80-90].
|
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.
|
Copyright © 2014. All Rights Reserved.