chemaxon.descriptors

Class MDWriter

java.lang.Object

chemaxon.descriptors.MDWriter

Direct Known Subclasses:

MDDBWriter, MDFileWriter

@PublicAPI
public abstract class MDWriter
extends java.lang.Object

Base class definitions for MDSet output streams. All kinds of descriptors (like fingerprints, pharmacophore fingerprints) are handled in the same, transparent manner. Derived classes may differ in the type of output to be written, for instance database, readable text file, binary file etc.

Since:

JChem 2.0

Author:

Miklos Vargyas

Field Summary

Fields

Modifier and Type	Field and Description
protected java.lang.String[]	mdNames The name of the Molecular Descriptors

Constructor Summary

Constructors

Modifier	Constructor and Description
protected	MDWriter() Deafult constructor.
protected	MDWriter(int descriptorCount) Creates and initializes an MDWriter object which handles the given number of MolecularDescriptors.

Method Summary

Modifier and Type	Method and Description
abstract void	close() Closes down the descriptor output stream.
abstract MDParameters	getMDParameters(int id) Gets the actual parameter settings of the specified component.
abstract void	put(Molecule mol, int id) Generates the MDSet for the given Molecule and writes the descriptors into the output with the given identifier.

Methods inherited from class java.lang.Object

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

Field Detail

mdNames

protected java.lang.String[] mdNames

The name of the Molecular Descriptors

Constructor Detail

MDWriter

protected MDWriter()

Deafult constructor.

MDWriter

protected MDWriter(int descriptorCount)

Creates and initializes an MDWriter object which handles the given number of MolecularDescriptors.

Parameters:

descriptorCount - number of components of the MDSet written

Method Detail

getMDParameters

public abstract MDParameters getMDParameters(int id)

Gets the actual parameter settings of the specified component.

Parameters:

id - component index

Returns:

parameter settings

Since:

JChem 2.1

put

public abstract void put(Molecule mol,
                         int id)
                  throws MDWriterException

Generates the MDSet for the given Molecule and writes the descriptors into the output with the given identifier. Note, that the mol parameter is not final, because descriptors generated are stored in this object (as properties).

Parameters:

mol - the Molecule object to be written

id - unique identifier of the molecule

Throws:

MDWriterException - all exceptions (mainly io) are reinterpreted

close

public abstract 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 previously are permanently saved in the stream.

Throws:

MDWriterException - all exceptions (mainly io) are reinterpreted