Class TPSAPlugin

  • All Implemented Interfaces:

    public class TPSAPlugin
    extends MajorMicrospeciesAccessorPlugin
    Plugin class for TPSA (topological polar surface area) calculation.


    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 =;
        // create plugin
        TPSAPlugin plugin = new TPSAPlugin();
        // optional: take major microspecies at pH=7.4
        // set target molecule
        // run the calculation;
        // 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 Detail

      • TPSAPlugin

        public TPSAPlugin()
        Constructor. Creates the TPSA calculator object.