Package | Description |
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org.openscience.cdk.charges |
Modifier and Type | Interface and Description |
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interface |
IChargeCalculator
Interface for classes that calculate (partial) charges centered
on atom nuclei.
|
Modifier and Type | Class and Description |
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class |
AtomTypeCharges
Assigns charges to atom types.
|
class |
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, 36:3219-3288].
|
class |
GasteigerPEPEPartialCharges
The calculation of the Gasteiger (PEPE) partial charges is based on
[Saller, H., Quantitative Emperische Modelle fur Elektronische Effekte in Pi-Systemen und fur die Chemische Reaktivitat, 1985, Thecn. Univ. Munchen].
|
class |
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, 43:2039-2047].
|
class |
MMFF94PartialCharges
The calculation of the MMFF94 partial charges.
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