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 MolDistHistViz
create(StereoMolecule molOrig)
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 int
getConformations2Generate(StereoMolecule mol, int maxNumConf)
static CreatorMolDistHistViz
getInstance()
void
injectNewSeed()
boolean
isOnlyOneConformer()
void
setConformationMode(int conformationMode)
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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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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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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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getConformations2Generate
public static int getConformations2Generate(StereoMolecule mol, int maxNumConf)
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getInstance
public static CreatorMolDistHistViz getInstance()
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