Package chemaxon.calculations

Class TPSAPlugin

java.lang.Object
chemaxon.calculations.CalculatorPlugin
chemaxon.calculations.MajorMicrospeciesAccessorPlugin
chemaxon.calculations.TPSAPlugin
All Implemented Interfaces:
TaggedCalculator, Licensable
@PublicApi public class TPSAPlugin extends MajorMicrospeciesAccessorPlugin
Plugin class for TPSA (topological polar surface area) calculation.

Reference:

  1. Ertl, P., Rohde, B., Selzer, P., J. Med. Chem., 2000, 43, pp. 3714-3717

API usage example: 


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

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

    // Optional: take major microspecies at pH=7.4
    plugin.setPh(7.4);

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

    // Run the calculation
    plugin.run();

    // Get result
    double area = plugin.getSurfaceArea();

    // Print result
    System.out.println("Polar surface area (pH=7.4): " + area);

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