Class DescriptorHandlerSkeletonSpheres
- java.lang.Object
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- com.actelion.research.chem.descriptor.DescriptorHandlerSkeletonSpheres
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- All Implemented Interfaces:
DescriptorHandler<byte[],StereoMolecule>
,ISimilarityCalculator<byte[]>
public class DescriptorHandlerSkeletonSpheres extends java.lang.Object implements DescriptorHandler<byte[],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 DescriptorHandlerSkeletonSpheres()
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description boolean
calculationFailed(byte[] o)
byte[]
createDescriptor(StereoMolecule mol)
This descriptor requires proper up/down bonds, because it encodes stereo parities.byte[]
decode(byte[] bytes)
byte[]
decode(java.lang.String s)
java.lang.String
encode(byte[] o)
static DescriptorHandlerSkeletonSpheres
getDefaultInstance()
DescriptorInfo
getInfo()
float
getSimilarity(byte[] d1, byte[] d2)
DescriptorHandler<byte[],StereoMolecule>
getThreadSafeCopy()
java.lang.String
getVersion()
float
normalizeValue(double value)
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Method Detail
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getDefaultInstance
public static DescriptorHandlerSkeletonSpheres getDefaultInstance()
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calculationFailed
public boolean calculationFailed(byte[] o)
- Specified by:
calculationFailed
in interfaceDescriptorHandler<byte[],StereoMolecule>
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createDescriptor
public byte[] createDescriptor(StereoMolecule mol)
This descriptor requires proper up/down bonds, because it encodes stereo parities. If a passed molecule is generated from idcode parsing, make sure that coordinates and up/down/bonds are available, i.e. that the IDCodeParser was instantiated with the respective option.- Specified by:
createDescriptor
in interfaceDescriptorHandler<byte[],StereoMolecule>
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decode
public byte[] decode(java.lang.String s)
- Specified by:
decode
in interfaceDescriptorHandler<byte[],StereoMolecule>
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decode
public byte[] decode(byte[] bytes)
- Specified by:
decode
in interfaceDescriptorHandler<byte[],StereoMolecule>
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encode
public java.lang.String encode(byte[] o)
- Specified by:
encode
in interfaceDescriptorHandler<byte[],StereoMolecule>
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getInfo
public DescriptorInfo getInfo()
- Specified by:
getInfo
in interfaceDescriptorHandler<byte[],StereoMolecule>
- Specified by:
getInfo
in interfaceISimilarityCalculator<byte[]>
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getVersion
public java.lang.String getVersion()
- Specified by:
getVersion
in interfaceDescriptorHandler<byte[],StereoMolecule>
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getSimilarity
public float getSimilarity(byte[] d1, byte[] d2)
- Specified by:
getSimilarity
in interfaceISimilarityCalculator<byte[]>
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normalizeValue
public float normalizeValue(double value)
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getThreadSafeCopy
public DescriptorHandler<byte[],StereoMolecule> getThreadSafeCopy()
- Specified by:
getThreadSafeCopy
in interfaceDescriptorHandler<byte[],StereoMolecule>
- Specified by:
getThreadSafeCopy
in interfaceISimilarityCalculator<byte[]>
- Returns:
- a deep copy for parallel computing.
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