Package com.actelion.research.chem.descriptor.flexophore.generator

Class CreatorMolDistHistViz

java.lang.Object

com.actelion.research.chem.descriptor.flexophore.generator.CreatorMolDistHistViz

public class CreatorMolDistHistViz
extends java.lang.Object

CreatorMolDistHistViz

Copyright: Actelion Pharmaceuticals Ltd., Inc. All Rights Reserved This software is the proprietary information of Actelion Pharmaceuticals, Ltd. Use is subject to license terms.

Created by korffmo1 on 19.02.16.

Field Summary

Fields

Modifier and Type	Field	Description
static int	CONF_GIVEN_SINGLE_CONFORMATION

Constructor Summary

Constructors

Constructor	Description
CreatorMolDistHistViz()

Method Summary

Modifier and Type	Method	Description
MolDistHistViz	create(StereoMolecule molOrig)
MolDistHistViz	createFromGivenConformation(StereoMolecule molOrig)
MolDistHistViz	createMultipleConformations(StereoMolecule molOrig)	Conformation generator of Thomas Sander
static boolean	generateConformerAndSetCoordinates(ConformerGenerator conformerGenerator, int nAtoms, Molecule3D molInPlace)	08.03.2017 Method set to public for debugging purposes.
static CreatorMolDistHistViz	getInstance()
void	injectNewSeed()
boolean	isOnlyOneConformer()
void	setConformationMode(int conformationMode)
void	setThreadMaster(ThreadMaster threadMaster)

Methods inherited from class java.lang.Object

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

Field Detail

CONF_GIVEN_SINGLE_CONFORMATION

public static final int CONF_GIVEN_SINGLE_CONFORMATION

See Also:

Constant Field Values

Constructor Detail

CreatorMolDistHistViz

public CreatorMolDistHistViz()

Method Detail

setThreadMaster

public void setThreadMaster(ThreadMaster threadMaster)

setConformationMode

public void setConformationMode(int conformationMode)

create

public MolDistHistViz create(StereoMolecule molOrig)
                      throws java.lang.Exception

Throws:

java.lang.Exception

createMultipleConformations

public MolDistHistViz createMultipleConformations(StereoMolecule molOrig)
                                           throws java.lang.Exception

Conformation generator of Thomas Sander

Parameters:

molOrig -

Returns:

Throws:

java.lang.Exception

injectNewSeed

public void injectNewSeed()

isOnlyOneConformer

public boolean isOnlyOneConformer()

createFromGivenConformation

public MolDistHistViz createFromGivenConformation(StereoMolecule molOrig)

generateConformerAndSetCoordinates

public static boolean generateConformerAndSetCoordinates(ConformerGenerator conformerGenerator,
                                                         int nAtoms,
                                                         Molecule3D molInPlace)

08.03.2017 Method set to public for debugging purposes.

Parameters:

conformerGenerator -

nAtoms -

molInPlace -

Returns:

getInstance

public static CreatorMolDistHistViz getInstance()