Package chemaxon.calculations

Class OrbitalElectronegativityPlugin

java.lang.Object
chemaxon.calculations.CalculatorPlugin
chemaxon.calculations.MajorMicrospeciesAccessorPlugin
chemaxon.calculations.OrbitalElectronegativityPlugin
All Implemented Interfaces:
TaggedCalculator, Licensable
@PublicApi public class OrbitalElectronegativityPlugin extends MajorMicrospeciesAccessorPlugin
Plugin class for orbital electronegativity calculation. Sigma anf pi orbital electronegativity values can be calculated by this plugin.

References:

  1. J.Gasteiger and M.Marsili: Tetrahedron Vol. 36. , pp. 3219-3288 (1980)
  2. M.Marsili and J.Gasteiger: International Symposium on Aromaticity, Dubrovnik, Yugoslavia , Sept (1979), Croat.Chim.Acta. (1979)
  3. Steven L. Dixon and Peter C. Jurs: J.Comp.Chem., Vol.13. No.4, 492-504 (1992)
  4. W.J.Mortier, K.V.Genechten and J.Gasteiger: J.Am.Chem.Soc., Vol. 107,829-835 (1985)

API usage example: 


    // Import molecule
    Molecule mol = MolImporter.importMol("CC(=O)OC1=CC=CC=C1C(O)=O");

    // Create plugin
    OrbitalElectronegativityPlugin plugin = new OrbitalElectronegativityPlugin();

    // Optional: take major microspecies at pH=7.4
    // Skip this if you want to calculate orbital electronegativity for the input molecule as it is
    plugin.setPh(7.4);

    // Set target molecule
    plugin.setMolecule(mol);

    // Run the calculation
    plugin.run();

    // Get orbital electronegativity values for each atom
    int count = mol.getAtomCount();
    for (int i=0; i < count; ++i) {
      double sigmaOen = plugin.getSigmaOEN(i);
      if (!Double.isNaN(sigmaOen)) {
          System.out.println("sigma orbital electronegativity for atom "+(i+1)+": "+sigmaOen);
      }
    }

For calculator plugin example applications using Chemaxon's concurrent framework, refer to the Calculator Plugins Developer's Guide.

Since:
Marvin 4.1, 07/25/2006