Class MDLRXNWriter

    • Constructor Detail

      • MDLRXNWriter

        public MDLRXNWriter​(Writer out)
        Constructs a new MDLWriter that can write an array of Molecules to a Writer.
        Parameters:
        out - The Writer to write to
      • MDLRXNWriter

        public MDLRXNWriter​(OutputStream output)
        Constructs a new MDLWriter that can write an array of Molecules to a given OutputStream.
        Parameters:
        output - The OutputStream to write to
      • MDLRXNWriter

        public MDLRXNWriter()
    • Method Detail

      • setRdFields

        public void setRdFields​(Map<String,​Object> map)
        Here you can set a map which will be used to build rd fields in the file. The entries will be translated to rd fields like this:
        > <key>
        > value
        empty line
        Parameters:
        map - The map to be used, map of String-String pairs
      • close

        public void close()
                   throws IOException
        Flushes the output and closes this object.
        Throws:
        IOException - when the wrapper IO class cannot be closed.
      • accepts

        public boolean accepts​(Class<? extends IChemObject> classObject)
        Description copied from interface: IChemObjectIO
        Returns whether the given IChemObject can be read or written.
        Parameters:
        classObject - IChemObject of which is tested if it can be handled.
        Returns:
        true, if the IChemObject can be handled.
      • write

        public void write​(IChemObject object)
                   throws CDKException
        Writes a IChemObject to the MDL RXN file formated output. It can only output ChemObjects of type Reaction
        Parameters:
        object - class must be of type Molecule or MoleculeSet.
        Throws:
        CDKException - is thrown if the output does not support the data in the object
        See Also:
        ChemFile