Class Mol2Writer

All Implemented Interfaces:
Closeable, AutoCloseable, IChemObjectIO, IChemObjectWriter

public class Mol2Writer extends DefaultChemObjectWriter
An output Writer that writes molecular data into the Tripos Mol2 format. Writes the atoms and the bonds only at this moment.
Author:
Egon Willighagen
Source code:
main
Belongs to CDK module:
io
  • Constructor Details

    • Mol2Writer

      public Mol2Writer()
    • Mol2Writer

      public Mol2Writer(Writer out)
      Constructs a new Mol2 writer.
      Parameters:
      out - the stream to write the Mol2 file to.
    • Mol2Writer

      public Mol2Writer(OutputStream output)
  • Method Details

    • getFormat

      public IResourceFormat getFormat()
      Description copied from interface: IChemObjectIO
      Returns the IResourceFormat class for this IO class.
    • setWriter

      public void setWriter(Writer out) throws CDKException
      Description copied from interface: IChemObjectWriter
      Sets the Writer from which this ChemObjectWriter should write the contents.
      Throws:
      CDKException
    • setWriter

      public void setWriter(OutputStream output) throws CDKException
      Description copied from interface: IChemObjectWriter
      Sets the OutputStream from which this ChemObjectWriter should write the contents.
      Throws:
      CDKException
    • 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
      Description copied from interface: IChemObjectWriter
      Writes the content of "object" to output.
      Parameters:
      object - the object of which the content is outputted
      Throws:
      CDKException - is thrown if the output does not support the data in the object
    • writeMolecule

      public void writeMolecule(IAtomContainer mol) throws IOException
      Writes a single frame in XYZ format to the Writer.
      Parameters:
      mol - the Molecule to write
      Throws:
      IOException - if there is an error during writing