Package chemaxon.marvin.calculations

Class TPSAPlugin

  • All Implemented Interfaces:
    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 Detail

      • TPSAPlugin

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