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Module containing an assortment of functionality for basic data structures. At the moment the data structures defined are: Bit Vector classes (for storing signatures, fingerprints and the like: - ExplicitBitVect: class for relatively small (10s of thousands of bits) or dense bit vectors. - SparseBitVect: class for large, sparse bit vectors DiscreteValueVect: class for storing vectors of integers SparseIntVect: class for storing sparse vectors of integers
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__doc__ = cDataStructs.__doc__
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similarityFunctions = [('Tanimoto', TanimotoSimilarity, ''), (
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EIGHTBITVALUE = rdkit.DataStructs.cDataStructs.DiscreteValueTy
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FOURBITVALUE = rdkit.DataStructs.cDataStructs.DiscreteValueTyp
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ONEBITVALUE = rdkit.DataStructs.cDataStructs.DiscreteValueType
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SIXTEENBITVALUE = rdkit.DataStructs.cDataStructs.DiscreteValue
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TWOBITVALUE = rdkit.DataStructs.cDataStructs.DiscreteValueType
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__package__ =
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Imports: rdBase, cDataStructs, AllBitSimilarity, AllProbeBitsMatch, AsymmetricSimilarity, BitUtils, BitVectToBinaryText, BitVectToFPSText, BitVectToText, BraunBlanquetSimilarity, BulkAllBitSimilarity, BulkAsymmetricSimilarity, BulkBraunBlanquetSimilarity, BulkCosineSimilarity, BulkDiceSimilarity, BulkKulczynskiSimilarity, BulkMcConnaugheySimilarity, BulkOnBitSimilarity, BulkRogotGoldbergSimilarity, BulkRusselSimilarity, BulkSokalSimilarity, BulkTanimotoSimilarity, BulkTverskySimilarity, ComputeL1Norm, ConvertToExplicit, ConvertToNumpyArray, CosineSimilarity, CreateFromBinaryText, CreateFromBitString, CreateFromFPSText, DiceSimilarity, DiscreteValueType, DiscreteValueVect, ExplicitBitVect, FPBReader, FoldFingerprint, InitFromDaylightString, IntSparseIntVect, KulczynskiSimilarity, LongSparseIntVect, McConnaugheySimilarity, NumBitsInCommon, OffBitProjSimilarity, OffBitsInCommon, OnBitProjSimilarity, OnBitSimilarity, OnBitsInCommon, RogotGoldbergSimilarity, RusselSimilarity, SokalSimilarity, SparseBitVect, TanimotoSimilarity, TopNContainer, TverskySimilarity, UIntSparseIntVect, ULongSparseIntVect
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returns the calculated similarity between two fingerprints, handles any folding that may need to be done to ensure that they are compatible |
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similarityFunctions
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EIGHTBITVALUE
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FOURBITVALUE
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ONEBITVALUE
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SIXTEENBITVALUE
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TWOBITVALUE
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