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

Author:

Szilard Dorant

Field Summary

Fields inherited from class chemaxon.descriptors.MDWriter

mdNames

Constructor Summary

Constructors

Constructor and Description
MDDBWriter()
MDDBWriter(boolean indexTable) Used internally.

Method Summary

Modifier and Type	Method and Description
void	close() Closes down the descriptor output stream.
ConnectionHandler	getConnectionHandler() Gets the ConnectionHandler object used to reach the database.
java.lang.String[]	getMDNames() Gets the names of the Molecular Descriptors in database
MDParameters	getMDParameters(int id) Gets the actual parameter settings of the specified component.
java.lang.String	getStructureTable() Gets the name of the structure table
void	put(Molecule mol, int id) Inserts descriptor data into the database
void	put(java.lang.String molString, int id) Inserts descriptor data into the database
void	setConnectionHandler(ConnectionHandler ch) Sets the ConnectionHandler object used to reach the database.
void	setMDNames(java.lang.String[] mdNames) Sets the names of the Molecular Descriptors in database
void	setStructureTable(java.lang.String strucTableName) Sets the name of the structure table
void	setUpdateMode(boolean updateMode) Specifies whether new records will be added, or existing records updated.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

MDDBWriter

public MDDBWriter()

MDDBWriter

public MDDBWriter(boolean indexTable)

Used internally.

Parameters:

indexTable - true, if writer operates on an index table.

Method Detail

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(java.lang.String strucTableName)

Sets the name of the structure table

Parameters:

strucTableName - the name of the structure table

getStructureTable

public java.lang.String getStructureTable()

Gets the name of the structure table

Returns:

the name of the structure table

setMDNames

public void setMDNames(java.lang.String[] mdNames)

Sets the names of the Molecular Descriptors in database

Parameters:

mdNames - the name of the Molecular Descriptors

getMDNames

public java.lang.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(java.lang.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