Package org.openscience.cdk.charges

Class StabilizationCharges

java.lang.Object
org.openscience.cdk.charges.StabilizationCharges
public class StabilizationCharges extends Object
The stabilization of the positive and the negative charge obtained (e.g in the polar breaking of a bond) is calculated from the sigma- and lone pair-electronegativity values of the atoms that are in conjugation to the atoms obtaining the charges. Based on H. Saller Dissertation @cdk.cite{SallerH1895}.
Author:
Miguel Rojas Cherto
Source code:
main
Belongs to CDK module:
charges
Keywords:
stabilization charge
Created on:
2008-104-31

  • Constructor Details

    • StabilizationCharges

      public StabilizationCharges()
      Constructor for the StabilizationCharges object.

  • Method Details

    • calculatePositive

      public double calculatePositive(IAtomContainer atomContainer, IAtom atom)
      calculate the stabilization of orbitals when they contain deficiency of charge.
      Parameters:
      atomContainer - the molecule to be considered
      atom - IAtom for which effective atom StabilizationCharges factor should be calculated
      Returns:
      stabilizationValue