Package chemaxon.descriptors

Class MDDBWriter

java.lang.Object
chemaxon.descriptors.MDWriter
chemaxon.descriptors.MDDBWriter
@PublicApi public class MDDBWriter extends MDWriter
Class for inserting Molecular Descriptors into database tables.
Since:
JChem 2.0

  • Constructor Details

    • MDDBWriter

      public MDDBWriter()

    • MDDBWriter

      public MDDBWriter(boolean indexTable)
      Used internally.
      Parameters:
      indexTable - true, if writer operates on an index table.

  • Method Details

    • setConnectionHandler

      public void setConnectionHandler(ConnectionHandler ch)
      Sets the ConnectionHandler object used to reach the database.
      Parameters:
      ch - the ConnectionHandler with an open connection to the database.

    • getConnectionHandler

      public ConnectionHandler getConnectionHandler()
      Gets the ConnectionHandler object used to reach the database.
      Returns:
      the ConnectionHandler

    • setStructureTable

      public void setStructureTable(String strucTableName)
      Sets the name of the structure table
      Parameters:
      strucTableName - the name of the structure table

    • getStructureTable

      public String getStructureTable()
      Gets the name of the structure table
      Returns:
      the name of the structure table

    • setMDNames

      public void setMDNames(String[] mdNames)
      Sets the names of the Molecular Descriptors in database
      Parameters:
      mdNames - the name of the Molecular Descriptors

    • getMDNames

      public String[] getMDNames()
      Gets the names of the Molecular Descriptors in database
      Returns:
      the name of the Molecular Descriptors

    • getMDParameters

      public MDParameters getMDParameters(int id)
      Gets the actual parameter settings of the specified component.
      Specified by:
      getMDParameters in class MDWriter
      Parameters:
      id - component index
      Returns:
      parameter settings
      Since:
      JChem 2.1

    • setUpdateMode

      public void setUpdateMode(boolean updateMode)
      Specifies whether new records will be added, or existing records updated.
      Parameters:
      updateMode - set to true for updateing existing rows.

    • put

      public void put(String molString, int id) throws MDWriterException
      Inserts descriptor data into the database
      Parameters:
      molString - the string representation of molecule to generate descriptor data from
      id - the cd_id of the table rows : should be the same, as in the structure table
      Throws:
      MDWriterException - all exceptions (mainly io) are reinterpreted
      Since:
      JChem 5.3

    • put

      public void put(Molecule mol, int id) throws MDWriterException
      Inserts descriptor data into the database
      Specified by:
      put in class MDWriter
      Parameters:
      mol - the molecule to generate descriptor data from
      id - the cd_id of the table rows : should be the same, as in the structure table
      Throws:
      MDWriterException - all exceptions (mainly io) are reinterpreted

    • close

      public void close() throws MDWriterException
      Closes down the descriptor output stream. After this, no more operation is permitted on the stream. Calling close guarantees that all data put so far are permanently saved in the stream.
      NOTE: Doesn't close the database connection specified in the ConnectionHandler.
      Specified by:
      close in class MDWriter
      Throws:
      MDWriterException - all exceptions (mainly io) are reinterpreted