Class RFGenerator


  • @PublicAPI
    public class RFGenerator
    extends MDGenerator
    Generator class for the ReactionFingerprint descriptor.
    Since:
    JChem 3.2
    • Constructor Detail

      • RFGenerator

        public RFGenerator()
    • Method Detail

      • generate

        public String[] generate​(Molecule m,
                                 MolecularDescriptor d)
                          throws MDGeneratorException
        Generates the reaction fingerprint for the given reaction molecule object.
        Specified by:
        generate in class MDGenerator
        Parameters:
        m - reaction (molecule) for which the fingerprint is created
        d - the reaction fingerprint generated
        Returns:
        names of tags (properties) set (added) during fingerprint generation
        Throws:
        MDGeneratorException - in the case of any failures to generate the descriptor
      • calcFreqCount

        protected int calcFreqCount​(MolecularDescriptor d)
        Updates statistics gathered on fingerprints generated and get the number of non-zero cells.
        Overrides:
        calcFreqCount in class MDGenerator
        Parameters:
        d - newly generated MolecularDescriptor
        Returns:
        brightness of the fingerprint