Class BCUTGenerator

java.lang.Object
chemaxon.descriptors.MDGenerator
chemaxon.descriptors.BCUTGenerator

@PublicApi public class BCUTGenerator extends MDGenerator
Descriptor generator class for the BCUT descriptor.
Since:
JChem 2.3
  • Constructor Details

    • 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 Details

    • 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
      Parameters:
      m - molecule for which the BCUT descriptor is created
      d - the BCUT descriptor generated
      Returns:
      always null in the case of BCUT
      Throws:
      MDGeneratorException - in the case of any failures to generate the descriptor