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
.
|
GasteigerPEPEPartialCharges |
The calculation of the Gasteiger (PEPE) partial charges is based on
.
|
InductivePartialCharges |
The calculation of the inductive partial atomic charges and equalization of
effective electronegativities is based on .
|
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 and
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 pair-electronegativity values of the atoms that are in conjugation to the atoms
obtaining the charges.
|