org.openscience.cdk.charges

Interface IElectronicPropertyCalculator

All Known Subinterfaces:

IChargeCalculator

All Known Implementing Classes:

AtomTypeCharges, GasteigerMarsiliPartialCharges, GasteigerPEPEPartialCharges, InductivePartialCharges, MMFF94PartialCharges

public interface IElectronicPropertyCalculator

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

Author:

egonw

Source code:

master

Belongs to CDK module:

charges

Method Summary

Modifier and Type	Method and Description
void	calculateCharges(IAtomContainer container)

Method Detail

calculateCharges

void calculateCharges(IAtomContainer container)
               throws CDKException

Throws:

CDKException