Class BCUTGenerator

  • @PublicAPI
    public class BCUTGenerator
    extends MDGenerator
    Descriptor generator class for the BCUT descriptor.
    JChem 2.3
    • Constructor Detail

      • BCUTGenerator

        public BCUTGenerator()
        Creates and initializes a BCUT descriptor generator object. One such object can be re-used to generate multiple descriptors consecutively, there is no need to create one BCUTGenerator instance for each Molecule object.
    • Method Detail

      • generate

        public String[] generate​(Molecule m,
                                 MolecularDescriptor d)
                          throws MDGeneratorException
        Generates the BCUT descriptors for the given molecule. New instance of the BCUT object is not allocated, the MolecularDescriptor provided as a parameter is updated (thus it has to be allocated and initialized by the client of this class).
        Specified by:
        generate in class MDGenerator
        m - molecule for which the BCUT descriptor is created
        d - the BCUT descriptor generated
        always null in the case of BCUT
        MDGeneratorException - in the case of any failures to generate the descriptor