Uses of Interface
org.openscience.cdk.charges.IElectronicPropertyCalculator
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Packages that use IElectronicPropertyCalculator Package Description org.openscience.cdk.charges -
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Uses of IElectronicPropertyCalculator in org.openscience.cdk.charges
Subinterfaces of IElectronicPropertyCalculator in org.openscience.cdk.charges Modifier and Type Interface Description interface
IChargeCalculator
Interface for classes that calculate (partial) charges centered on atom nuclei.Classes in org.openscience.cdk.charges that implement IElectronicPropertyCalculator 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.
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