IElectronicPropertyCalculator (cdk 2.9 API)

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:
main

Belongs to CDK module:
charges

- Method Summary
  
  All Methods Instance Methods Abstract Methods
  Modifier and Type Method Description
  
  void calculateCharges(IAtomContainer container)

Method Detail

calculateCharges

void calculateCharges(IAtomContainer container)
               throws CDKException

Throws:: CDKException