Package org.openscience.cdk.charges
Class StabilizationCharges
java.lang.Object
org.openscience.cdk.charges.StabilizationCharges
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
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptiondouble
calculatePositive
(IAtomContainer atomContainer, IAtom atom) calculate the stabilization of orbitals when they contain deficiency of charge.
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Constructor Details
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StabilizationCharges
public StabilizationCharges()Constructor for the StabilizationCharges object.
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Method Details
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calculatePositive
calculate the stabilization of orbitals when they contain deficiency of charge.- Parameters:
atomContainer
- the molecule to be consideredatom
- IAtom for which effective atom StabilizationCharges factor should be calculated- Returns:
- stabilizationValue
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