chemaxon.metabolizer
Class MetabolizerUtilities

java.lang.Object
  chemaxon.metabolizer.MetabolizerUtilities

public class MetabolizerUtilities
extends java.lang.Object

Constructor Summary

MetabolizerUtilities()

Method Summary

void	cancel() Stops the calculation
static void	copyProperties(Molecule source, Molecule destination)
void	generateChildDepth(java.io.File inputFile, java.io.File outputFile, java.lang.String outputFormat) Generates CHILDDEPTH information for the given metabolizer file
void	generateChildDepth(java.io.InputStream inputStream, java.io.OutputStream outputStream, java.lang.String outputFormat) Generates CHILDDEPTH information for the given metabolizer input
void	generateMajorMetabolites(Metabolizer metabolizer, MolExporter exporter, java.lang.String outputFormat, java.lang.String outputType, float tolerance)
void	generateMajorMetabolites(Metabolizer metabolizer, java.io.OutputStream outputStream, java.lang.String outputFormat, java.lang.String outputType, float tolerance)
void	generateMetabolites(Metabolizer metabolizer, java.io.File outputFile, java.lang.String outputFormat, java.lang.String outputType) This function exports all metabolites generated by the give Metabolizer object into the outputFile with the outputFormat
void	generateMetabolites(Metabolizer metabolizer, java.io.OutputStream outputStream, java.lang.String outputFormat, java.lang.String outputType) This function exports all metabolites generated by the give Metabolizer object into the outputStream with the outputFormat
void	generateMetabolitesWithChildDepth(Metabolizer metabolizer, java.io.File outputFile, java.lang.String outputFormat, java.lang.String outputType) This function exports all metabolites generated by the give Metabolizer object into the outputFile with the outputFormat CHILDDEPTH property included
void	generateMetabolitesWithChildDepth(Metabolizer metabolizer, MolExporter exporter, java.lang.String outputFormat, java.lang.String outputType)
void	generateMetabolitesWithChildDepth(Metabolizer metabolizer, java.io.OutputStream outputStream, java.lang.String outputFormat, java.lang.String outputType) This function exports all metabolites generated by the give Metabolizer object into the outputStream with the outputFormat CHILDDEPTH property included
boolean	isCanceled() Return canceled status
void	setCanceled(boolean canceled) Set canceled status (true stops the calculation, same as

Methods inherited from class java.lang.Object

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

Constructor Detail

MetabolizerUtilities

public MetabolizerUtilities()

Method Detail

isCanceled

public boolean isCanceled()

Return canceled status

Returns:

canceled

setCanceled

public void setCanceled(boolean canceled)

Set canceled status (true stops the calculation, same as

Parameters:

canceled -

cancel

public void cancel()

Stops the calculation

generateMetabolites

public void generateMetabolites(Metabolizer metabolizer,
                                java.io.File outputFile,
                                java.lang.String outputFormat,
                                java.lang.String outputType)
                         throws MetabolizerException

This function exports all metabolites generated by the give Metabolizer object into the outputFile with the outputFormat

Parameters:

metabolizer -

outputFile -

outputFormat -

outputType -

Throws:

MetabolizerException

generateMetabolites

public void generateMetabolites(Metabolizer metabolizer,
                                java.io.OutputStream outputStream,
                                java.lang.String outputFormat,
                                java.lang.String outputType)
                         throws MetabolizerException

This function exports all metabolites generated by the give Metabolizer object into the outputStream with the outputFormat

Parameters:

metabolizer -

outputStream -

outputFormat -

Throws:

MetabolizerException

generateMetabolitesWithChildDepth

public void generateMetabolitesWithChildDepth(Metabolizer metabolizer,
                                              java.io.File outputFile,
                                              java.lang.String outputFormat,
                                              java.lang.String outputType)
                                       throws MetabolizerException

This function exports all metabolites generated by the give Metabolizer object into the outputFile with the outputFormat CHILDDEPTH property included

Parameters:

metabolizer -

outputFile -

outputFormat -

Throws:

MetabolizerException

generateMetabolitesWithChildDepth

public void generateMetabolitesWithChildDepth(Metabolizer metabolizer,
                                              java.io.OutputStream outputStream,
                                              java.lang.String outputFormat,
                                              java.lang.String outputType)
                                       throws MetabolizerException

This function exports all metabolites generated by the give Metabolizer object into the outputStream with the outputFormat CHILDDEPTH property included

Parameters:

metabolizer -

outputStream -

outputFormat -

outputType -

Throws:

MetabolizerException

generateMetabolitesWithChildDepth

public void generateMetabolitesWithChildDepth(Metabolizer metabolizer,
                                              MolExporter exporter,
                                              java.lang.String outputFormat,
                                              java.lang.String outputType)
                                       throws MetabolizerException

Throws:

MetabolizerException

generateChildDepth

public void generateChildDepth(java.io.File inputFile,
                               java.io.File outputFile,
                               java.lang.String outputFormat)
                        throws MetabolizerException

Generates CHILDDEPTH information for the given metabolizer file

Parameters:

inputFile -

outputFile -

outputFormat -

Throws:

MetabolizerException

generateChildDepth

public void generateChildDepth(java.io.InputStream inputStream,
                               java.io.OutputStream outputStream,
                               java.lang.String outputFormat)
                        throws MetabolizerException

Generates CHILDDEPTH information for the given metabolizer input

Parameters:

inputStream -

outputStream -

outputFormat -

Throws:

MetabolizerException

generateMajorMetabolites

public void generateMajorMetabolites(Metabolizer metabolizer,
                                     java.io.OutputStream outputStream,
                                     java.lang.String outputFormat,
                                     java.lang.String outputType,
                                     float tolerance)
                              throws MetabolizerException

Throws:

MetabolizerException

generateMajorMetabolites

public void generateMajorMetabolites(Metabolizer metabolizer,
                                     MolExporter exporter,
                                     java.lang.String outputFormat,
                                     java.lang.String outputType,
                                     float tolerance)
                              throws MetabolizerException

Throws:

MetabolizerException

copyProperties

public static void copyProperties(Molecule source,
                                  Molecule destination)