Parameters for this descriptor:
Name
Default
Description
no parameters
InductiveAtomicHardnessDescriptor |
Inductive atomic hardness of an atom in a polyatomic system can be defined
as the "resistance" to a change of the atomic charge.
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InductiveAtomicSoftnessDescriptor |
Inductive atomic softness of an atom in a polyatomic system can be defined
as charge delocalizing ability.
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IPAtomicHOSEDescriptor |
This class returns the ionization potential of an atom containing lone
pair electrons.
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IPAtomicLearningDescriptor |
Deprecated |
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.
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IsProtonInConjugatedPiSystemDescriptor |
This class evaluates if a proton is joined to a conjugated system.
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PartialPiChargeDescriptor |
The calculation of pi partial charges in pi-bonded systems of an heavy
atom was made by Saller-Gasteiger.
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PartialSigmaChargeDescriptor |
The calculation of sigma partial charges in sigma-bonded systems of an heavy atom
was made by Marsilli-Gasteiger.
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PartialTChargeMMFF94Descriptor |
The calculation of total partial charges of an heavy atom is based on MMFF94
model.
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PartialTChargePEOEDescriptor |
The calculation of total partial charges of an heavy atom is based on
Partial Equalization of Electronegativity method (PEOE-PEPE) from Gasteiger.
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PeriodicTablePositionDescriptor |
This class returns the period in the periodic table of an atom belonging to an atom container
Parameters for this descriptor:
Name
Default
Description
no parameters
PiElectronegativityDescriptor |
Pi electronegativity is given by X = a + bq + c(q*q)
Parameters for this descriptor:
Name
Default
Description
maxIterations
0
Number of maximum iterations
ProtonAffinityHOSEDescriptor |
This class returns the proton affinity of an atom containing.
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ProtonTotalPartialChargeDescriptor |
The calculation of partial charges of an heavy atom and its protons is based on Gasteiger Marsili (PEOE).
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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].
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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].
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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].
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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].
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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].
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SigmaElectronegativityDescriptor |
Atomic descriptor that reflects that Gasteiger-Marsili sigma electronegativity.
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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.
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VdWRadiusDescriptor |
This class return the VdW radius of a given atom.
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