ambit2.dragon

Class DescriptorDragonShell

java.lang.Object

ambit2.dragon.DescriptorDragonShell

All Implemented Interfaces:

org.openscience.cdk.qsar.IDescriptor, org.openscience.cdk.qsar.IMolecularDescriptor

public class DescriptorDragonShell
extends Object
implements org.openscience.cdk.qsar.IMolecularDescriptor

Used by DescriptorDragonShell
Invokes dragon6shell (http://talete.it) DRAGON_HOME environment variable should point to Talete Dragon6 directory.

Author:

Nina Jeliazkova jeliazkova.nina@gmail.com Created 2011-07-01

Field Summary

Fields

Modifier and Type	Field and Description
protected String[]	descriptorNames
protected Logger	logger
protected DragonShell	shell

Constructor Summary

Constructors

Constructor and Description
DescriptorDragonShell()

Method Summary

Modifier and Type	Method and Description
org.openscience.cdk.qsar.DescriptorValue	calculate(org.openscience.cdk.interfaces.IAtomContainer arg0)
protected DragonShell	createDragonShell()
protected void	debug(String message)
String[]	getDescriptorNames()
org.openscience.cdk.qsar.result.IDescriptorResult	getDescriptorResultType()
String[]	getParameterNames()
Object[]	getParameters()
Object	getParameterType(String arg0)
org.openscience.cdk.qsar.DescriptorSpecification	getSpecification()
void	initialise(org.openscience.cdk.interfaces.IChemObjectBuilder arg0)
void	setParameters(Object[] values)
String	toString()

Methods inherited from class java.lang.Object

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

Field Detail

logger

protected Logger logger

shell

protected DragonShell shell

descriptorNames

protected String[] descriptorNames

Constructor Detail

DescriptorDragonShell

public DescriptorDragonShell()
                      throws ShellException

Throws:

ShellException

Method Detail

initialise

public void initialise(org.openscience.cdk.interfaces.IChemObjectBuilder arg0)

Specified by:

initialise in interface org.openscience.cdk.qsar.IDescriptor

createDragonShell

protected DragonShell createDragonShell()
                                 throws ShellException

Throws:

ShellException

toString

public String toString()

Overrides:

toString in class Object

getParameterNames

public String[] getParameterNames()

Specified by:

getParameterNames in interface org.openscience.cdk.qsar.IDescriptor

getParameters

public Object[] getParameters()

Specified by:

getParameters in interface org.openscience.cdk.qsar.IDescriptor

getParameterType

public Object getParameterType(String arg0)

Specified by:

getParameterType in interface org.openscience.cdk.qsar.IDescriptor

getSpecification

public org.openscience.cdk.qsar.DescriptorSpecification getSpecification()

Specified by:

getSpecification in interface org.openscience.cdk.qsar.IDescriptor

setParameters

public void setParameters(Object[] values)
                   throws org.openscience.cdk.exception.CDKException

Specified by:

setParameters in interface org.openscience.cdk.qsar.IDescriptor

Throws:

org.openscience.cdk.exception.CDKException

calculate

public org.openscience.cdk.qsar.DescriptorValue calculate(org.openscience.cdk.interfaces.IAtomContainer arg0)

Specified by:

calculate in interface org.openscience.cdk.qsar.IMolecularDescriptor

getDescriptorNames

public String[] getDescriptorNames()

Specified by:

getDescriptorNames in interface org.openscience.cdk.qsar.IDescriptor

getDescriptorResultType

public org.openscience.cdk.qsar.result.IDescriptorResult getDescriptorResultType()

Specified by:

getDescriptorResultType in interface org.openscience.cdk.qsar.IMolecularDescriptor

debug

protected void debug(String message)