Uses of Interface
org.openscience.cdk.charges.IChargeCalculator

Packages that use IChargeCalculator

Package	Description
org.openscience.cdk.charges

Uses of IChargeCalculator in org.openscience.cdk.charges

Classes in org.openscience.cdk.charges that implement IChargeCalculator

Modifier and Type	Class and Description
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.