Interface  Description 

IChargeCalculator 
Interface for classes that calculate (partial) charges centered
on atom nuclei.

IElectronicPropertyCalculator 
Interface for classes that calculate (partial) charges centered
on atom nuclei.

Class  Description 

AtomTypeCharges 
Assigns charges to atom types.

Electronegativity 
Calculation of the electronegativity of orbitals of a molecule
by the method Gasteiger based on electronegativity is given by X = a + bq + c(q*q).

GasteigerMarsiliPartialCharges 
The calculation of the Gasteiger Marsili (PEOE) partial charges is based on
[Gasteiger, J. and Marsili, M., Iterative partial equalization of orbital elektronegativity  a rapid access to atomic charges, Tetrahedron, 1980, 36:32193288].

GasteigerPEPEPartialCharges 
The calculation of the Gasteiger (PEPE) partial charges is based on
[Saller, H., Quantitative Emperische Modelle fur Elektronische Effekte in PiSystemen und fur die Chemische Reaktivitat, 1985, Thecn. Univ. Munchen].

InductivePartialCharges 
The calculation of the inductive partial atomic charges and equalization of
effective electronegativities is based on [Cherkasov, A., Inductive Electronegativity Scale. Iterative Calculation of Inductive Partial Charges, J. Chem. Inf. Comput. Sci., 2003, 43:20392047].

MMFF94PartialCharges 
The calculation of the MMFF94 partial charges.

PiElectronegativity 
Calculation of the electronegativity of orbitals of a molecule
by the method Gasteiger based on electronegativity is given by X = a + bq + c(q*q).

Polarizability 
Calculation of the polarizability of a molecule by the method of Kang and
Jhon and Gasteiger based on [Kang, Y.K. and Jhon, M.S., Additivity of Atomic Static Polarizabilities and Dispersion Coefficients, Theoretica Chimica Acta, 1982, 61:4148] and [Gasteiger, J. and Hutchings, M.G., Quantitative Models of GasPhase Proton Transfer Reactions Involving Alcohols, Ethers, and their Thio analogs. Correlation Analyses Based on Residual Electronegativity and Effective Polarizability, J. Amer. Chem. Soc., 1984, 106:64896495]
Limitations in parameterization of atoms:
H, Csp3, Csp2, Csp2arom, Csp3, Nsp3, Nsp2, Nsp3,
P, Osp3 and Osp2.

StabilizationCharges 
The stabilization of the positive and the negative charge
obtained (e.g in the polar breaking of a bond) is calculated from the sigma and
lone pairelectronegativity values of the atoms that are in conjugation to the atoms
obtaining the charges.

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