Class MDSimilarityResultWriter

  • @PublicAPI
    public abstract class MDSimilarityResultWriter
    extends Object
    Base class for prointing results produced by MDSimilarity.
    JChem 2.0
    • Field Detail

      • similarity

        protected MDSimilarity similarity
        the similarity object which the MDSimilarityResultWriter belongs to
      • output

        protected PrintStream output
        the output stream where results are written to
      • verbose

        protected boolean verbose
        verbose mode
      • writesMolecules

        protected boolean writesMolecules
        indicates if the result writer is able to output molecular structures
      • mol

        protected Molecule mol
        the molecular structure
      • labels

        protected List<String> labels
        labels are either SDfile tagnames or table column headers depending on outut
    • Constructor Detail

      • MDSimilarityResultWriter

        public MDSimilarityResultWriter()
        Creates a MDSimilarityResultWriter object.
    • Method Detail

      • setVerbosity

        public void setVerbosity​(boolean verbose)
        Sets or clears verbose mode.
        verbose - indicates if status report messages are printed or not
      • setVerboseFrequency

        public void setVerboseFrequency​(int verboseFreq)
        Specifies how frequently the status report is printed.
        verboseFreq - after each verboseFreq line processed, a status report is printed
      • setQueryName

        public void setQueryName​(int queryIndex,
                                 String queryName)
        Sets the name of the specified query compound. This name is printed as label to mark the query molecule in ouputs (for instance in table headers).
        queryIndex - index of the query molecule
        queryName - name of the query molecule
      • writesMolecules

        public boolean writesMolecules()
        Gets if the object is a sort that prints Molecules or not.
        true if the writer prints Molecules
      • getQueryName

        public String getQueryName​(int queryIndex)
        Gets the name of the specified query.
        queryIndex - index of the query molecule in interest
        name of the query molecule
      • open

        public void open​(MDSimilarity similarity)
        Initializes the object. This can be used in derived classes to open output files, write headers etc.
        similarity - object performing the similarity comparisons
      • setMolecule

        public void setMolecule​(Molecule m)
                         throws RuntimeException
        Sets the molecular structure to be written into the output stream. Calling this function will not change the output.
        m - the molecular structure to be written into the SDfile
        RuntimeException - if writer is not capable of writing molecules into its output
      • write

        public abstract void write​(MDSet descr,
                                   boolean passed)
        Processes results of the similarity search. Writes into a table, file, calculates statistics, performs further processing of filtered descriptors etc. depending on the sub-class.
        descr - descriptor processed by the MDSimilarity object
        passed - flag telling whether the descriptor is filetered out or not
      • close

        public void close()
        Closes output. This can be overriden when footer lines have to be written too.
      • count

        protected void count()
        Increments the counter of the results processed. If the verbosity frequency limit is reached, a predefined status line is written.
      • verboseMsg

        protected void verboseMsg​(String msg)
        Prints the given message if verbosity is on.
        msg - arbitrary message to be printed
      • createLabels

        protected void createLabels​(MDSet cds)
        Creates labels. A label consists of three part: the name of the query molecule, the name of the descriptor, the name of the metric applied. These three fields are joined with an underscore character.
        cds - a sample MDSet to provide descriptor types