int inputIndex
boolean keepUnsaturatedConnections
DescriptorGenerator<B extends Descriptor> generator
AbstractShapeGeneratorParameter parameters
AtomTyping atomTyping
AlignmentProperties.FlexibilityMode flexibilityMode
ShapeFunction shapeFunction
Optional<T> tryCount
ShapeData shapeData
DRShapeGenerator generator
DRShapeMetrics metrics
DRShapeGeneratorParameter parameters
DRShapeComparatorParameter comparatorParameter
DRShapeComparatorParameter comparatorParameter
DRShapeComparatorParameter comparatorParameter
ShapeData shapeData
ShapeGenerator generator
ShapeMetrics metrics
ShapeComparatorParameter comparatorParameter
ShapeComparatorParameter comparatorParameter
BinaryVectorComparator comparator
DescriptorSerializer<B extends Descriptor> descriptorSerializer
UnguardedContext<D extends Descriptor,T extends Serializable> unguardedContext
double lowerb
double upperb
int size
int[] fp
Object guardObject
BinaryVectors.Endianness endianness
Object guardObject
BinaryVectors.Endianness endianness
int size
int bitCount
DescriptorSerializer<B extends Descriptor> serializer
UnguardedContext<D extends Descriptor,T extends Serializable> unguardedContext
DescriptorComparator<D extends Descriptor> descriptorComparator
DescriptorSerializer<B extends Descriptor> descriptorSerializer
Object guardObject
int length
DescriptorSerializer<B extends Descriptor> serializer
FloatVectorMetrics defaultMetric
int length
LinearScaler scaler
DescriptorSerializer<B extends Descriptor> serializer
int length
LinearScaler scaler
DescriptorSerializer<B extends Descriptor> serializer
DescriptorSerializer<B extends Descriptor> serializer
DescriptorComparator<D extends Descriptor> comparator
FloatVectorComparator comparator
DescriptorSerializer<B extends Descriptor> descriptorSerializer
UnguardedContext<D extends Descriptor,T extends Serializable> unguardedContext
int lenght
float[] fp
Object guardObject
double min
double max
byte[] fp
ScaledFvDescriptorGenerator gen
short[] fp
ScaledFvDescriptorGenerator gen
Object ret
Object target
Object guard
InvocationHandler base
Object guard
InvocationHandler base
Function<F,T> transformation
InvocationHandler base
UnguardedExtractor<D extends Descriptor,T extends Serializable> extractor
UnguardedDissimilarityCalculator<T> comparator
DescriptorComparator<D extends Descriptor> comparator
int bitCount
int bitCount
int bitCount
int bitCount
double coeffQuery
double coeffTarget
double coeffQuery
double coeffTarget
LinearScaler scaler
LinearScaler scaler
int length
int fplength
Object guardObj
int length
Object guardObj
int length
Object guardObj
int length
Object guardObj
DescriptorSerializer<B extends Descriptor> serializer
int bitsPerPattern
int length
int bondCount
boolean rings
int diameter
int length
EcfpAtomTypizers atomTypizer
Optional<T> identifierConfigurationXml
EcfpParameters params
GsSearch bit1
GsSearch bit2
GsSearch bit8
GsSearch bit11
GsSearch bit13
GsSearch bit14
GsSearch bit15
GsSearch bit16
GsSearch bit17
GsSearch bit19
GsSearch bit21
GsSearch bit22
GsSearch bit23
GsSearch bit24
GsSearch bit25
GsSearch bit26
GsSearch bit28
GsSearch bit30
GsSearch bit31
GsSearch bit32
GsSearch bit33
GsSearch bit34
GsSearch bit36
GsSearch bit37
GsSearch bit38
GsSearch bit39
GsSearch bit40
GsSearch bit41
GsSearch bit43
GsSearch bit44
GsSearch bit45
GsSearch bit47
GsSearch bit48
GsSearch bit49
GsSearch bit50
GsSearch bit51
GsSearch bit52
GsSearch bit53
GsSearch bit54
GsSearch bit55
GsSearch bit56
GsSearch bit57
GsSearch bit58
GsSearch bit59
GsSearch bit60
GsSearch bit61
GsSearch bit62
GsSearch bit63
GsSearch bit64
GsSearch bit65
GsSearch bit66
GsSearch bit67
GsSearch bit68
GsSearch bit69
GsSearch bit70
GsSearch bit71
GsSearch bit72
GsSearch bit73
GsSearch bit74
GsSearch bit75
GsSearch bit76
GsSearch bit77
GsSearch bit78
GsSearch bit79
GsSearch bit80
GsSearch bit81
GsSearch bit82
GsSearch bit83
GsSearch bit84
GsSearch bit85
GsSearch bit86
GsSearch bit87
GsSearch bit89
GsSearch bit90
GsSearch bit91
GsSearch bit92
GsSearch bit93
GsSearch bit94
GsSearch bit95
GsSearch bit96
GsSearch bit97
GsSearch bit98
GsSearch bit99
GsSearch bit100
GsSearch bit101
GsSearch bit102
GsSearch bit104
GsSearch bit105
GsSearch bit106
GsSearch bit107
GsSearch bit108
GsSearch bit109
GsSearch bit110
GsSearch bit111
GsSearch bit112
GsSearch bit113
GsSearch bit114
GsSearch bit115
GsSearch bit116
GsSearch bit117
GsSearch bit118
GsSearch bit119
GsSearch bit120
GsSearch bit121
GsSearch bit122
GsSearch bit123
GsSearch bit124
GsSearch bit126
GsSearch bit127
GsSearch bit128
GsSearch bit129
GsSearch bit131
GsSearch bit132
GsSearch bit133
GsSearch bit135
GsSearch bit136
GsSearch bit138
GsSearch bit139
GsSearch bit140
GsSearch bit141
GsSearch bit142
GsSearch bit144
GsSearch bit145
GsSearch bit147
GsSearch bit148
GsSearch bit149
GsSearch bit150
GsSearch bit151
GsSearch bit152
GsSearch bit154
GsSearch bit155
GsSearch bit156
GsSearch bit157
GsSearch bit158
GsSearch bit162
GsSearch bit163
GsSearch bit165
PharmacophoreFingerprint fingerprint
double coeffTarget
double coeffQuery
BvParameters parameters
int length
BvParameters.StringFormat stringFormat
BinaryVectors.Endianness endianness
FvParameters parameters
int length
FvParameters.NumericRepresentation numericRepresentation
double scaledMin
double scaledMax
FvParameters.SparseCompression sparseCompression
UnguardedPagedStorage<T extends Serializable> storage
UnguardedDissimilarityCalculator<T> comparator
OverlapAnalysisContext<D extends Descriptor,T extends Serializable> context
DescriptorsWithMols<T extends Serializable> queries
DescriptorsWithMols<T extends Serializable> targets
Optional<T> metrics
KnnResults results
String name
String descName
String queryName
String targetName
OverlapAnalysisContext<D extends Descriptor,T extends Serializable> context
UnguardedPagedOverlap<T extends Serializable> desc
IndexProjector idp
MasterMoleculeStorage mms
MasterStorage<T> mids
KnnResults selfKnn
MasterStringStorage idstorage
UnguardedPagedOverlap<T extends Serializable> descriptors
OverlapAnalysisContext<D extends Descriptor,T extends Serializable> context
IndexProjector indexProjector
MasterStringStorage idstorage
UnguardedPagedOverlap<T extends Serializable> descriptors
MasterMoleculeStorage mms
OverlapAnalysisContext<D extends Descriptor,T extends Serializable> context
IndexProjector indexProjector
Map<K,V> propsOrNull
Class<T> deserializedType
ProgressiveDeserializer<T> progressiveDeserializer
MasterStorage<T> storage
PropertyExtractor<T> extractor
Object readResolve()
ChemTermPropertyExtractor.threadLocalChemJep
on deserialization.boolean allowMissing
StandardizerWrapper standardizer
null
.DescriptorGenerator<B extends Descriptor> generator
null
.DescriptorComparator<D extends Descriptor> comparator
null
.int pagesize
int queryPagesize
UnguardedExtractor<D extends Descriptor,T extends Serializable> unguardedFormExtractor
null
.UnguardedDissimilarityCalculator<T> unguardedDissimCalc
null
.int size
int pagesize
All but the last page is expected to contain the given entity count.
int absentCount
int size
int skips
The given number of master entities are all absent, they are not stored.
int[][] starts
i * pagesize + j
-th non-skipped structure.byte[][] storage
String importOptsOrNull
MolImporter.importMol(java.lang.String, java.lang.String)
.CompactStringStorage sources
Since ImmutableList
does not permit null
elements missing structures are represented as a
special String
literal stored in
Class<T> cl
AbstractSerialization.getDeserializedType()
.OverlapAnalysisContext<D extends Descriptor,T extends Serializable> context
IndexProjector indexProjector
UnguardedPagedOverlap<T extends Serializable> descriptors
int k
int queryCount
int[] targets
First item is the nearest neighbor of the first query (having index [0]; Item n+1 (having index n]) is the nearest neighbor of the second query (having index [1])
double[] dissimilarities
Items are associate to the contents of FixedKnnResultsImpl.targets
array.
double minDissim
double maxDissim
int minTargetIndex
int maxTargetIndex
double missingDissimilarity
int minNeighborCount
int maxNeighborCount
int allNeighborCount
int queryCount
int[] index
IndexedKnnResultsImpl.targets
and dissimilarities
arrays.
Note that this array contains IndexedKnnResultsImpl.queryCount
+1
elements.int[] targets
First item is the nearest neighbor of the first query (having index [0]; Item n+1 (having index n]) is the nearest neighbor of the second query (having index [1])
double[] dissimilarities
Items are associate to the contents of IndexedKnnResultsImpl.targets
array.
double minDissim
double maxDissim
int minTargetIndex
int maxTargetIndex
double missingDissimilarity
int targetIndex
double dissimilarity
int[] queries
int[] targets
double[] dissimilarities
org.apache.commons.logging.Log log
org.apache.commons.logging.Log log
org.apache.commons.logging.Log log
org.apache.commons.logging.Log log
ImmutableList<E> pages
All but the last page is expected to have the same size.
int size
int pagesize
String overlapVersion
OverlapVersion.overlapVersion()
String overlapBuildTimestamp
yyyy-MM-dd HH:mm:ss z
.OverlapVersion.overlapBuildTimestamp()
String cxnInternalVersion
OverlapVersion.cxnInternalVersion()
String mjsVersion
OverlapVersion.mjsVersion()
String info
OverlapVersion.detailedVersionInfo()
String git
String gitAbbrev
boolean gitClean
String overlapDevelVersion
UnguardedDissimilarityCalculator<T> base
long delay
int attachmentAtomIndex
int attachedAtomIndex
int attachmentIndex
int bondOrder
com.chemaxon.calculations.sc.util.IntListSet attachmentAtoms
com.chemaxon.calculations.sc.util.IntListSet attachedAtoms
ImmutableMap<K,V> attachmentByAtom
com.chemaxon.calculations.sc.util.IntListSet attachmentIndices
ImmutableMap<K,V> attachmentByIndex
org.apache.commons.logging.Log log
String reactantId
Molecule mol
com.chemaxon.calculations.sc.graph.Connectivity connectivity
com.chemaxon.calculations.sc.util.IntListSet realAtoms
IndexedAttachmentGroup zAttachments
Molecule extension
com.chemaxon.calculations.sc.graph.Connectivity connectivity
IndexedAttachmentGroup zattachments
IndexedAttachmentGroup rattachments
String cxSmiles
String smiles
org.apache.commons.logging.Log log
RgFrag frag
com.chemaxon.calculations.sc.util.IntListSetBuilder atomsToKeep