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

Method Summary

Modifier and Type	Method	Description
void	calculateCharges(IAtomContainer container)

Method Details

calculateCharges

void calculateCharges(IAtomContainer container)
               throws CDKException

Throws:

CDKException