Class CreatorMolDistHistViz
- java.lang.Object
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- com.actelion.research.chem.descriptor.flexophore.generator.CreatorMolDistHistViz
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public class CreatorMolDistHistViz extends java.lang.Object
CreatorMolDistHistVizCopyright: 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.
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Field Summary
Fields Modifier and Type Field Description static int
CONF_GIVEN_SINGLE_CONFORMATION
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Constructor Summary
Constructors Constructor Description CreatorMolDistHistViz()
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description static void
calcFragmentCenter(Molecule3D molecule3D, java.util.List<MultCoordFragIndex> liMultCoordFragIndex)
Calculates the center of the fragments and stores the coordinates in MultCoordFragIndex.MolDistHistViz
create(StereoMolecule molOrig)
static MolDistHistViz
create(java.util.List<MultCoordFragIndex> liMultCoordFragIndex, Molecule3D molecule3D)
MolDistHistViz
createFromGivenConformation(StereoMolecule molOrig)
MolDistHistViz
createMultipleConformations(StereoMolecule molOrig)
Conformation generator of Thomas Sanderstatic 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)
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Field Detail
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CONF_GIVEN_SINGLE_CONFORMATION
public static final int CONF_GIVEN_SINGLE_CONFORMATION
- See Also:
- Constant Field Values
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Method Detail
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setThreadMaster
public void setThreadMaster(ThreadMaster threadMaster)
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setConformationMode
public void setConformationMode(int conformationMode)
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create
public MolDistHistViz create(StereoMolecule molOrig) throws java.lang.Exception
- Throws:
java.lang.Exception
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createMultipleConformations
public MolDistHistViz createMultipleConformations(StereoMolecule molOrig) throws java.lang.Exception
Conformation generator of Thomas Sander- Parameters:
molOrig
-- Returns:
- Throws:
java.lang.Exception
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create
public static MolDistHistViz create(java.util.List<MultCoordFragIndex> liMultCoordFragIndex, Molecule3D molecule3D)
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injectNewSeed
public void injectNewSeed()
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isOnlyOneConformer
public boolean isOnlyOneConformer()
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createFromGivenConformation
public MolDistHistViz createFromGivenConformation(StereoMolecule molOrig)
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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:
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calcFragmentCenter
public static void calcFragmentCenter(Molecule3D molecule3D, java.util.List<MultCoordFragIndex> liMultCoordFragIndex)
Calculates the center of the fragments and stores the coordinates in MultCoordFragIndex.- Parameters:
molecule3D
-liMultCoordFragIndex
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getInstance
public static CreatorMolDistHistViz getInstance()
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