Class RGroupQueryWriter

All Implemented Interfaces:
Closeable, AutoCloseable, IChemObjectIO, IChemObjectWriter

public class RGroupQueryWriter extends DefaultChemObjectWriter
A writer for Symyx' Rgroup files (RGFiles).
An RGfile describes a single molecular query with Rgroups. Each RGfile is a combination of Ctabs defining the root molecule and each member of each Rgroup in the query.
This class relies on the MDLV2000Writer to create CTAB data blocks.
Author:
Mark Rijnbeek
Source code:
main
Belongs to CDK module:
io
Keywords:
Rgroup, R group, R-group
  • Constructor Details

    • RGroupQueryWriter

      public RGroupQueryWriter(Writer out)
      Constructs a new writer that can write an IRGroupQuery to the Symx RGFile format.
      Parameters:
      out - The Writer to write to
    • RGroupQueryWriter

      public RGroupQueryWriter()
      Zero argument constructor.
  • Method Details

    • accepts

      public boolean accepts(Class<? extends IChemObject> classObject)
      Returns true for accepted input types.
      Parameters:
      classObject - IChemObject of which is tested if it can be handled.
      Returns:
      true, if the IChemObject can be handled.
    • close

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

      public IResourceFormat getFormat()
      Returns output format.
    • setWriter

      public void setWriter(OutputStream output) throws CDKException
      Sets the writer to given output stream.
      Throws:
      CDKException
    • setWriter

      public void setWriter(Writer out) throws CDKException
      Sets the writer.
      Throws:
      CDKException
    • write

      public void write(IChemObject object) throws CDKException
      The actual writing of the output.
      Parameters:
      object - the object of which the content is outputted
      Throws:
      CDKException - could not write RGroup query