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	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.. Tetrahedron. 1980. 36].
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, ?Institute?].
class	InductivePartialCharges	The calculation of the inductive partial atomic charges and equalization of effective electronegativities is based on [Cherkasov, A.. J. Chem. Inf. Comput. Sci.. 2003. 43].
class	MMFF94PartialCharges	The calculation of the MMFF94 partial charges.