Class DescriptorHandlerFunctionalGroups
- java.lang.Object
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- com.actelion.research.chem.descriptor.DescriptorHandlerFunctionalGroups
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- All Implemented Interfaces:
DescriptorHandler<int[][],StereoMolecule>
,ISimilarityCalculator<int[][]>
public class DescriptorHandlerFunctionalGroups extends java.lang.Object implements DescriptorHandler<int[][],StereoMolecule>
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Field Summary
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Fields inherited from interface com.actelion.research.chem.descriptor.DescriptorHandler
FAILED_BYTES, FAILED_STRING
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Constructor Summary
Constructors Constructor Description DescriptorHandlerFunctionalGroups()
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description boolean
calculationFailed(int[][] d)
int[][]
createDescriptor(StereoMolecule mol)
This descriptor contains non-hashed counts of predefined overlapping small fragments of organic functional groups.int[][]
decode(byte[] bytes)
int[][]
decode(java.lang.String s)
java.lang.String
encode(int[][] d)
static DescriptorHandlerFunctionalGroups
getDefaultInstance()
DescriptorInfo
getInfo()
float
getSimilarity(int[][] dl1, int[][] dl2)
DescriptorHandler<int[][],StereoMolecule>
getThreadSafeCopy()
java.lang.String
getVersion()
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Method Detail
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getDefaultInstance
public static DescriptorHandlerFunctionalGroups getDefaultInstance()
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calculationFailed
public boolean calculationFailed(int[][] d)
- Specified by:
calculationFailed
in interfaceDescriptorHandler<int[][],StereoMolecule>
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createDescriptor
public int[][] createDescriptor(StereoMolecule mol)
This descriptor contains non-hashed counts of predefined overlapping small fragments of organic functional groups. Areas of a molecule that consist of aliphatic carbon atoms without pi-electrons or hetero atoms are neglected by the descriptor generation.- Specified by:
createDescriptor
in interfaceDescriptorHandler<int[][],StereoMolecule>
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decode
public int[][] decode(java.lang.String s)
- Specified by:
decode
in interfaceDescriptorHandler<int[][],StereoMolecule>
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decode
public int[][] decode(byte[] bytes)
- Specified by:
decode
in interfaceDescriptorHandler<int[][],StereoMolecule>
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encode
public java.lang.String encode(int[][] d)
- Specified by:
encode
in interfaceDescriptorHandler<int[][],StereoMolecule>
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getInfo
public DescriptorInfo getInfo()
- Specified by:
getInfo
in interfaceDescriptorHandler<int[][],StereoMolecule>
- Specified by:
getInfo
in interfaceISimilarityCalculator<int[][]>
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getVersion
public java.lang.String getVersion()
- Specified by:
getVersion
in interfaceDescriptorHandler<int[][],StereoMolecule>
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getSimilarity
public float getSimilarity(int[][] dl1, int[][] dl2)
- Specified by:
getSimilarity
in interfaceISimilarityCalculator<int[][]>
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getThreadSafeCopy
public DescriptorHandler<int[][],StereoMolecule> getThreadSafeCopy()
- Specified by:
getThreadSafeCopy
in interfaceDescriptorHandler<int[][],StereoMolecule>
- Specified by:
getThreadSafeCopy
in interfaceISimilarityCalculator<int[][]>
- Returns:
- a deep copy for parallel computing.
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