Class TPSAPlugin

All Implemented Interfaces:
TaggedCalculator, chemaxon.license.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:

    // read input molecule
    MolImporter mi = new MolImporter("test.mol");
    Molecule mol = mi.read();
    mi.close();

    // 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 concurrent plugin example applications using ChemAxon's concurrent framework, refer to the Concurrent plugin examples.

  • Constructor Details

    • TPSAPlugin

      public TPSAPlugin()
      Constructor. Creates the TPSA calculator object.
  • Method Details