Class ShapeGenerator

java.lang.Object
chemaxon.descriptors.MDGenerator
chemaxon.descriptors.ShapeGenerator

@PublicApi @Beta public class ShapeGenerator extends MDGenerator
  • Constructor Details

  • Method Details

    • generate

      public String[] generate(Molecule m, MolecularDescriptor d) throws MDGeneratorException
      Description copied from class: MDGenerator
      Generates the molecular descriptor for the given molecule. The MolecularDescriptor provided 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 descriptor is created
      d - the generated descriptor
      Returns:
      names of tags (properties) added
      Throws:
      MDGeneratorException - in the case of any failures to generate the descriptor
    • updateStatistics

      protected void updateStatistics(MolecularDescriptor d)
      Description copied from class: MDGenerator
      Updates statistics gathered on fingerprints generated.
      Overrides:
      updateStatistics in class MDGenerator
      Parameters:
      d - newly generated MolecularDescriptor