Package org.openscience.cdk.charges

Interface IChargeCalculator

All Superinterfaces:

IElectronicPropertyCalculator

All Known Implementing Classes:

AtomTypeCharges, GasteigerMarsiliPartialCharges, GasteigerPEPEPartialCharges, InductivePartialCharges, MMFF94PartialCharges

public interface IChargeCalculator
extends IElectronicPropertyCalculator

Interface for classes that calculate (partial) charges centered on atom nuclei.

Author:

egonw

Source code:

main

Belongs to CDK module:

charges

Method Summary

Methods inherited from interface org.openscience.cdk.charges.IElectronicPropertyCalculator

calculateCharges