Class AtomTypeCharges

java.lang.Object
org.openscience.cdk.charges.AtomTypeCharges
All Implemented Interfaces:
IChargeCalculator, IElectronicPropertyCalculator

public class AtomTypeCharges extends Object implements IChargeCalculator
Assigns charges to atom types.
Author:
chhoppe
Source code:
main
Belongs to CDK module:
charges
Created on:
2004-11-03
  • Method Details

    • setCharges

      public IAtomContainer setCharges(IAtomContainer atomContainer) throws Exception
      Sets initial charges for atom types. +1 for cationic atom types -1 for anionic atom types carboxylic oxygen -0.5 phosphorylic oxygen -0.66 sulfanilic oxygen -0.5 or to formal charge (which must be determined elsewhere or set manually) polycations are not handled by this approach
      Parameters:
      atomContainer - AtomContainer
      Returns:
      AtomContainer with set charges
      Throws:
      Exception - Description of the Exception
    • calculateCharges

      public void calculateCharges(IAtomContainer container) throws CDKException
      Specified by:
      calculateCharges in interface IElectronicPropertyCalculator
      Throws:
      CDKException