Class SubFlexophoreGenerator
- java.lang.Object
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- com.actelion.research.chem.descriptor.flexophore.generator.SubFlexophoreGenerator
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public class SubFlexophoreGenerator extends java.lang.Object
SubFlexophoreGeneratorCopyright: Actelion Ltd., Inc. All Rights Reserved This software is the proprietary information of Actelion Pharmaceuticals, Ltd. Use is subject to license terms.
- Author:
- Modest von Korff Oct 12, 2012 MvK: Start implementation
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Nested Class Summary
Nested Classes Modifier and Type Class Description static class
SubFlexophoreGenerator.ViolatedConditionsCount
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Constructor Summary
Constructors Constructor Description SubFlexophoreGenerator(int minBinDistThresh, int maxDistanceBinThresh, int minNumDifferentInteractionTypes)
SubFlexophoreGenerator(SubFlexophoreGenerator a)
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description static java.util.List<MolDistHist>
generateSubPharmacophores(MolDistHist mdh, int size)
static java.util.List<MolDistHistViz>
generateSubPharmacophores(MolDistHistViz mdhv, int size)
Generates a list of sub-fragments.static java.util.List<MolDistHistViz>
generateSubPharmacophores(MolDistHistViz mdhv, int minNumPPPoints, int maxNumPPPoints)
static java.util.List<MolDistHistViz>
generateSubPharmacophores(java.util.List<MolDistHistViz> liMDHV, int minNumPPPoints, int maxNumPPPoints)
java.util.List<MolDistHist>
generateSubPharmacophoresCheckedRange(MolDistHist mdh, int size)
static MolDistHist
getSubFragment(MolDistHist mdh, int[] arrIndices)
static MolDistHistVizFrag
getSubFragment(MolDistHistViz mdh, int[] arrIndices)
MolDistHist
getSubFragmentCheckedRange(MolDistHist mdh, int[] arrIndices)
static java.util.List<MolDistHistVizFrag>
getSubFragments(MolDistHistViz mdh, java.util.List<int[]> liIndices)
Inevitable pharmacophore points are considered (01.11.2012)SubFlexophoreGenerator.ViolatedConditionsCount
getViolatedConditionsCount()
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Constructor Detail
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SubFlexophoreGenerator
public SubFlexophoreGenerator(SubFlexophoreGenerator a)
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SubFlexophoreGenerator
public SubFlexophoreGenerator(int minBinDistThresh, int maxDistanceBinThresh, int minNumDifferentInteractionTypes)
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Method Detail
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generateSubPharmacophoresCheckedRange
public java.util.List<MolDistHist> generateSubPharmacophoresCheckedRange(MolDistHist mdh, int size)
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getSubFragmentCheckedRange
public MolDistHist getSubFragmentCheckedRange(MolDistHist mdh, int[] arrIndices)
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getViolatedConditionsCount
public SubFlexophoreGenerator.ViolatedConditionsCount getViolatedConditionsCount()
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generateSubPharmacophores
public static java.util.List<MolDistHistViz> generateSubPharmacophores(MolDistHistViz mdhv, int minNumPPPoints, int maxNumPPPoints)
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generateSubPharmacophores
public static java.util.List<MolDistHistViz> generateSubPharmacophores(java.util.List<MolDistHistViz> liMDHV, int minNumPPPoints, int maxNumPPPoints)
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generateSubPharmacophores
public static java.util.List<MolDistHistViz> generateSubPharmacophores(MolDistHistViz mdhv, int size)
Generates a list of sub-fragments.- Parameters:
mdhv
-size
- number of pharmacophore points- Returns:
- unique list of features
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getSubFragments
public static java.util.List<MolDistHistVizFrag> getSubFragments(MolDistHistViz mdh, java.util.List<int[]> liIndices)
Inevitable pharmacophore points are considered (01.11.2012)- Parameters:
mdh
-liIndices
- indices for pharmacophore points inmdh
.- Returns:
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getSubFragment
public static MolDistHistVizFrag getSubFragment(MolDistHistViz mdh, int[] arrIndices)
- Parameters:
mdh
-arrIndices
- the original index is set in the index field of the new SubFragment.- Returns:
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generateSubPharmacophores
public static java.util.List<MolDistHist> generateSubPharmacophores(MolDistHist mdh, int size)
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getSubFragment
public static MolDistHist getSubFragment(MolDistHist mdh, int[] arrIndices)
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