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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
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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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