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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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DiscreteValueType | |||
DiscreteValueVect A container class for storing unsigned integer values within a particular range. |
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ExplicitBitVect A class to store explicit bit vectors. |
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FPBReader A class for reading and searching FPB files from Andrew Dalke's chemfp. |
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IntSparseIntVect A container class for storing integer values within a particular range. |
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LongSparseIntVect A container class for storing integer values within a particular range. |
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SparseBitVect A class to store sparse bit vectors. |
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UIntSparseIntVect A container class for storing integer values within a particular range. |
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ULongSparseIntVect A container class for storing integer values within a particular range. |
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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__ = None
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AllBitSimilarity( (SparseBitVect)v1, (SparseBitVect)v2) -> float : C++ signature : double AllBitSimilarity(SparseBitVect,SparseBitVect) AllBitSimilarity( (ExplicitBitVect)v1, (ExplicitBitVect)v2) -> float : (B(bv1) - B(bv1^bv2)) / B(bv1) C++ signature : double AllBitSimilarity(ExplicitBitVect,ExplicitBitVect) |
AllProbeBitsMatch( (SparseBitVect)arg1, (SparseBitVect)arg2) -> bool : C++ signature : bool AllProbeBitsMatch(SparseBitVect,SparseBitVect) AllProbeBitsMatch( (ExplicitBitVect)arg1, (ExplicitBitVect)arg2) -> bool : C++ signature : bool AllProbeBitsMatch(ExplicitBitVect,ExplicitBitVect) AllProbeBitsMatch( (SparseBitVect)arg1, (str)arg2) -> bool : C++ signature : bool AllProbeBitsMatch(SparseBitVect,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >) AllProbeBitsMatch( (ExplicitBitVect)arg1, (str)arg2) -> bool : Returns True if all bits in the first argument match all bits in the vector defined by the pickle in the second argument. C++ signature : bool AllProbeBitsMatch(ExplicitBitVect,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >) |
AsymmetricSimilarity( (SparseBitVect)bv1, (SparseBitVect)bv2 [, (bool)returnDistance=0]) -> float : C++ signature : double AsymmetricSimilarity(SparseBitVect,SparseBitVect [,bool=0]) AsymmetricSimilarity( (ExplicitBitVect)bv1, (ExplicitBitVect)bv2 [, (bool)returnDistance=0]) -> float : B(bv1&bv2) / min(B(bv1),B(bv2)) C++ signature : double AsymmetricSimilarity(ExplicitBitVect,ExplicitBitVect [,bool=0]) AsymmetricSimilarity( (SparseBitVect)bv1, (str)pkl [, (bool)returnDistance=0]) -> float : C++ signature : double AsymmetricSimilarity(SparseBitVect,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=0]) AsymmetricSimilarity( (ExplicitBitVect)bv1, (str)pkl [, (bool)returnDistance=0]) -> float : B(bv1&bv2) / min(B(bv1),B(bv2)) C++ signature : double AsymmetricSimilarity(ExplicitBitVect,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=0]) |
BitVectToBinaryText( (SparseBitVect)arg1) -> object : C++ signature : boost::python::api::object BitVectToBinaryText(SparseBitVect) BitVectToBinaryText( (ExplicitBitVect)arg1) -> object : Returns a binary string (byte array) representing the bit vector. C++ signature : boost::python::api::object BitVectToBinaryText(ExplicitBitVect) |
BitVectToFPSText( (SparseBitVect)arg1) -> str : C++ signature : std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > BitVectToFPSText(SparseBitVect) BitVectToFPSText( (ExplicitBitVect)arg1) -> str : Returns an FPS string representing the bit vector. C++ signature : std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > BitVectToFPSText(ExplicitBitVect) |
BitVectToText( (SparseBitVect)arg1) -> str : C++ signature : std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > BitVectToText(SparseBitVect) BitVectToText( (ExplicitBitVect)arg1) -> str : Returns a string of zeros and ones representing the bit vector. C++ signature : std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > BitVectToText(ExplicitBitVect) |
BraunBlanquetSimilarity( (SparseBitVect)bv1, (SparseBitVect)bv2 [, (bool)returnDistance=0]) -> float : C++ signature : double BraunBlanquetSimilarity(SparseBitVect,SparseBitVect [,bool=0]) BraunBlanquetSimilarity( (ExplicitBitVect)bv1, (ExplicitBitVect)bv2 [, (bool)returnDistance=0]) -> float : B(bv1&bv2) / max(B(bv1),B(bv2)) C++ signature : double BraunBlanquetSimilarity(ExplicitBitVect,ExplicitBitVect [,bool=0]) BraunBlanquetSimilarity( (SparseBitVect)bv1, (str)pkl [, (bool)returnDistance=0]) -> float : C++ signature : double BraunBlanquetSimilarity(SparseBitVect,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=0]) BraunBlanquetSimilarity( (ExplicitBitVect)bv1, (str)pkl [, (bool)returnDistance=0]) -> float : B(bv1&bv2) / max(B(bv1),B(bv2)) C++ signature : double BraunBlanquetSimilarity(ExplicitBitVect,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=0]) |
BulkAllBitSimilarity( (ExplicitBitVect)v1, (AtomPairsParameters)v2 [, (bool)returnDistance=0]) -> list : C++ signature : boost::python::list BulkAllBitSimilarity(ExplicitBitVect,boost::python::api::object [,bool=0]) BulkAllBitSimilarity( (ExplicitBitVect)v1, (AtomPairsParameters)v2 [, (bool)returnDistance=0]) -> list : (B(bv1) - B(bv1^bv2)) / B(bv1) C++ signature : boost::python::list BulkAllBitSimilarity(ExplicitBitVect,boost::python::api::object [,bool=0]) |
BulkAsymmetricSimilarity( (SparseBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list : C++ signature : boost::python::list BulkAsymmetricSimilarity(SparseBitVect,boost::python::api::object [,bool=0]) BulkAsymmetricSimilarity( (ExplicitBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list : B(bv1&bv2) / min(B(bv1),B(bv2)) C++ signature : boost::python::list BulkAsymmetricSimilarity(ExplicitBitVect,boost::python::api::object [,bool=0]) |
BulkBraunBlanquetSimilarity( (SparseBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list : C++ signature : boost::python::list BulkBraunBlanquetSimilarity(SparseBitVect,boost::python::api::object [,bool=0]) BulkBraunBlanquetSimilarity( (ExplicitBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list : B(bv1&bv2) / max(B(bv1),B(bv2)) C++ signature : boost::python::list BulkBraunBlanquetSimilarity(ExplicitBitVect,boost::python::api::object [,bool=0]) |
BulkCosineSimilarity( (SparseBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list : C++ signature : boost::python::list BulkCosineSimilarity(SparseBitVect,boost::python::api::object [,bool=0]) BulkCosineSimilarity( (ExplicitBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list : B(bv1&bv2) / sqrt(B(bv1) * B(bv2)) C++ signature : boost::python::list BulkCosineSimilarity(ExplicitBitVect,boost::python::api::object [,bool=0]) |
BulkDiceSimilarity( (SparseBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list : C++ signature : boost::python::list BulkDiceSimilarity(SparseBitVect,boost::python::api::object [,bool=0]) BulkDiceSimilarity( (ExplicitBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list : 2*B(bv1&bv2) / (B(bv1) + B(bv2)) C++ signature : boost::python::list BulkDiceSimilarity(ExplicitBitVect,boost::python::api::object [,bool=0]) BulkDiceSimilarity( (IntSparseIntVect)v1, (list)v2 [, (bool)returnDistance=False]) -> list : return the Dice similarities between one vector and a sequence of others C++ signature : boost::python::list BulkDiceSimilarity(RDKit::SparseIntVect<int>,boost::python::list [,bool=False]) BulkDiceSimilarity( (LongSparseIntVect)v1, (list)v2 [, (bool)returnDistance=False]) -> list : return the Dice similarities between one vector and a sequence of others C++ signature : boost::python::list BulkDiceSimilarity(RDKit::SparseIntVect<long long>,boost::python::list [,bool=False]) BulkDiceSimilarity( (UIntSparseIntVect)v1, (list)v2 [, (bool)returnDistance=False]) -> list : return the Dice similarities between one vector and a sequence of others C++ signature : boost::python::list BulkDiceSimilarity(RDKit::SparseIntVect<unsigned int>,boost::python::list [,bool=False]) BulkDiceSimilarity( (ULongSparseIntVect)v1, (list)v2 [, (bool)returnDistance=False]) -> list : return the Dice similarities between one vector and a sequence of others C++ signature : boost::python::list BulkDiceSimilarity(RDKit::SparseIntVect<unsigned long long>,boost::python::list [,bool=False]) |
BulkKulczynskiSimilarity( (SparseBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list : C++ signature : boost::python::list BulkKulczynskiSimilarity(SparseBitVect,boost::python::api::object [,bool=0]) BulkKulczynskiSimilarity( (ExplicitBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list : B(bv1&bv2)*(B(bv1) + B(bv2)) / (2 * B(bv1) * B(bv2)) C++ signature : boost::python::list BulkKulczynskiSimilarity(ExplicitBitVect,boost::python::api::object [,bool=0]) |
BulkMcConnaugheySimilarity( (SparseBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list : C++ signature : boost::python::list BulkMcConnaugheySimilarity(SparseBitVect,boost::python::api::object [,bool=0]) BulkMcConnaugheySimilarity( (ExplicitBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list : (B(bv1&bv2) * (B(bv1)+B(bv2)) - B(bv1)*B(bv2)) / (B(bv1) * B(bv2)) C++ signature : boost::python::list BulkMcConnaugheySimilarity(ExplicitBitVect,boost::python::api::object [,bool=0]) |
BulkOnBitSimilarity( (ExplicitBitVect)v1, (AtomPairsParameters)v2 [, (bool)returnDistance=0]) -> list : C++ signature : boost::python::list BulkOnBitSimilarity(ExplicitBitVect,boost::python::api::object [,bool=0]) BulkOnBitSimilarity( (ExplicitBitVect)v1, (AtomPairsParameters)v2 [, (bool)returnDistance=0]) -> list : B(bv1&bv2) / B(bv1|bv2) C++ signature : boost::python::list BulkOnBitSimilarity(ExplicitBitVect,boost::python::api::object [,bool=0]) |
BulkRogotGoldbergSimilarity( (SparseBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list : C++ signature : boost::python::list BulkRogotGoldbergSimilarity(SparseBitVect,boost::python::api::object [,bool=0]) BulkRogotGoldbergSimilarity( (ExplicitBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list : B(bv1&bv2) / B(bv1) C++ signature : boost::python::list BulkRogotGoldbergSimilarity(ExplicitBitVect,boost::python::api::object [,bool=0]) |
BulkRusselSimilarity( (SparseBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list : C++ signature : boost::python::list BulkRusselSimilarity(SparseBitVect,boost::python::api::object [,bool=0]) BulkRusselSimilarity( (ExplicitBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list : B(bv1&bv2) / B(bv1) C++ signature : boost::python::list BulkRusselSimilarity(ExplicitBitVect,boost::python::api::object [,bool=0]) |
BulkSokalSimilarity( (SparseBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list : C++ signature : boost::python::list BulkSokalSimilarity(SparseBitVect,boost::python::api::object [,bool=0]) BulkSokalSimilarity( (ExplicitBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list : B(bv1&bv2) / (2*B(bv1) + 2*B(bv2) - 3*B(bv1&bv2)) C++ signature : boost::python::list BulkSokalSimilarity(ExplicitBitVect,boost::python::api::object [,bool=0]) |
BulkTanimotoSimilarity( (SparseBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list : C++ signature : boost::python::list BulkTanimotoSimilarity(SparseBitVect,boost::python::api::object [,bool=0]) BulkTanimotoSimilarity( (ExplicitBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list : B(bv1&bv2) / (B(bv1) + B(bv2) - B(bv1&bv2)) C++ signature : boost::python::list BulkTanimotoSimilarity(ExplicitBitVect,boost::python::api::object [,bool=0]) BulkTanimotoSimilarity( (IntSparseIntVect)v1, (list)v2 [, (bool)returnDistance=False]) -> list : return the Tanimoto similarities between one vector and a sequence of others C++ signature : boost::python::list BulkTanimotoSimilarity(RDKit::SparseIntVect<int>,boost::python::list [,bool=False]) BulkTanimotoSimilarity( (LongSparseIntVect)v1, (list)v2 [, (bool)returnDistance=False]) -> list : return the Tanimoto similarities between one vector and a sequence of others C++ signature : boost::python::list BulkTanimotoSimilarity(RDKit::SparseIntVect<long long>,boost::python::list [,bool=False]) BulkTanimotoSimilarity( (UIntSparseIntVect)v1, (list)v2 [, (bool)returnDistance=False]) -> list : return the Tanimoto similarities between one vector and a sequence of others C++ signature : boost::python::list BulkTanimotoSimilarity(RDKit::SparseIntVect<unsigned int>,boost::python::list [,bool=False]) BulkTanimotoSimilarity( (ULongSparseIntVect)v1, (list)v2 [, (bool)returnDistance=False]) -> list : return the Tanimoto similarities between one vector and a sequence of others C++ signature : boost::python::list BulkTanimotoSimilarity(RDKit::SparseIntVect<unsigned long long>,boost::python::list [,bool=False]) |
BulkTverskySimilarity( (SparseBitVect)bv1, (AtomPairsParameters)bvList, (float)a, (float)b [, (bool)returnDistance=0]) -> list : C++ signature : boost::python::list BulkTverskySimilarity(SparseBitVect,boost::python::api::object,double,double [,bool=0]) BulkTverskySimilarity( (ExplicitBitVect)bv1, (AtomPairsParameters)bvList, (float)a, (float)b [, (bool)returnDistance=0]) -> list : B(bv1&bv2) / (a*B(bv1)+b*B(bv2)+(1-a-b)*B(bv1&bv2) C++ signature : boost::python::list BulkTverskySimilarity(ExplicitBitVect,boost::python::api::object,double,double [,bool=0]) BulkTverskySimilarity( (IntSparseIntVect)v1, (list)v2, (float)a, (float)b [, (bool)returnDistance=False]) -> list : return the Tversky similarities between one vector and a sequence of others C++ signature : boost::python::list BulkTverskySimilarity(RDKit::SparseIntVect<int>,boost::python::list,double,double [,bool=False]) BulkTverskySimilarity( (LongSparseIntVect)v1, (list)v2, (float)a, (float)b [, (bool)returnDistance=False]) -> list : return the Tversky similarities between one vector and a sequence of others C++ signature : boost::python::list BulkTverskySimilarity(RDKit::SparseIntVect<long long>,boost::python::list,double,double [,bool=False]) BulkTverskySimilarity( (UIntSparseIntVect)v1, (list)v2, (float)a, (float)b [, (bool)returnDistance=False]) -> list : return the Tversky similarities between one vector and a sequence of others C++ signature : boost::python::list BulkTverskySimilarity(RDKit::SparseIntVect<unsigned int>,boost::python::list,double,double [,bool=False]) BulkTverskySimilarity( (ULongSparseIntVect)v1, (list)v2, (float)a, (float)b [, (bool)returnDistance=False]) -> list : return the Tversky similarities between one vector and a sequence of others C++ signature : boost::python::list BulkTverskySimilarity(RDKit::SparseIntVect<unsigned long long>,boost::python::list,double,double [,bool=False]) |
ComputeL1Norm( (DiscreteValueVect)arg1, (DiscreteValueVect)arg2) -> int : Compute the distance between two discrete vector values C++ signature : unsigned int ComputeL1Norm(RDKit::DiscreteValueVect,RDKit::DiscreteValueVect) |
ConvertToExplicit( (SparseBitVect)arg1) -> ExplicitBitVect : Converts a SparseBitVector to an ExplicitBitVector and returns the ExplicitBitVector C++ signature : ExplicitBitVect* ConvertToExplicit(SparseBitVect const*) |
ConvertToNumpyArray( (ExplicitBitVect)bv, (AtomPairsParameters)destArray) -> None : C++ signature : void ConvertToNumpyArray(ExplicitBitVect,boost::python::api::object) ConvertToNumpyArray( (DiscreteValueVect)bv, (AtomPairsParameters)destArray) -> None : C++ signature : void ConvertToNumpyArray(RDKit::DiscreteValueVect,boost::python::api::object) |
CosineSimilarity( (SparseBitVect)bv1, (SparseBitVect)bv2 [, (bool)returnDistance=0]) -> float : C++ signature : double CosineSimilarity(SparseBitVect,SparseBitVect [,bool=0]) CosineSimilarity( (ExplicitBitVect)bv1, (ExplicitBitVect)bv2 [, (bool)returnDistance=0]) -> float : B(bv1&bv2) / sqrt(B(bv1) * B(bv2)) C++ signature : double CosineSimilarity(ExplicitBitVect,ExplicitBitVect [,bool=0]) CosineSimilarity( (SparseBitVect)bv1, (str)pkl [, (bool)returnDistance=0]) -> float : C++ signature : double CosineSimilarity(SparseBitVect,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=0]) CosineSimilarity( (ExplicitBitVect)bv1, (str)pkl [, (bool)returnDistance=0]) -> float : B(bv1&bv2) / sqrt(B(bv1) * B(bv2)) C++ signature : double CosineSimilarity(ExplicitBitVect,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=0]) |
CreateFromBinaryText( (str)arg1) -> ExplicitBitVect : Creates an ExplicitBitVect from a binary string (byte array). C++ signature : ExplicitBitVect* CreateFromBinaryText(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >) |
CreateFromBitString( (str)arg1) -> ExplicitBitVect : Creates an ExplicitBitVect from a bit string (string of 0s and 1s). C++ signature : ExplicitBitVect* CreateFromBitString(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >) |
CreateFromFPSText( (str)arg1) -> ExplicitBitVect : Creates an ExplicitBitVect from an FPS string. C++ signature : ExplicitBitVect* CreateFromFPSText(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >) |
DiceSimilarity( (SparseBitVect)bv1, (SparseBitVect)bv2 [, (bool)returnDistance=0]) -> float : C++ signature : double DiceSimilarity(SparseBitVect,SparseBitVect [,bool=0]) DiceSimilarity( (ExplicitBitVect)bv1, (ExplicitBitVect)bv2 [, (bool)returnDistance=0]) -> float : 2*B(bv1&bv2) / (B(bv1) + B(bv2)) C++ signature : double DiceSimilarity(ExplicitBitVect,ExplicitBitVect [,bool=0]) DiceSimilarity( (SparseBitVect)bv1, (str)pkl [, (bool)returnDistance=0]) -> float : C++ signature : double DiceSimilarity(SparseBitVect,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=0]) DiceSimilarity( (ExplicitBitVect)bv1, (str)pkl [, (bool)returnDistance=0]) -> float : 2*B(bv1&bv2) / (B(bv1) + B(bv2)) C++ signature : double DiceSimilarity(ExplicitBitVect,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=0]) DiceSimilarity( (IntSparseIntVect)siv1, (IntSparseIntVect)siv2 [, (bool)returnDistance=False [, (float)bounds=0.0]]) -> float : return the Dice similarity between two vectors C++ signature : double DiceSimilarity(RDKit::SparseIntVect<int>,RDKit::SparseIntVect<int> [,bool=False [,double=0.0]]) DiceSimilarity( (LongSparseIntVect)siv1, (LongSparseIntVect)siv2 [, (bool)returnDistance=False [, (float)bounds=0.0]]) -> float : return the Dice similarity between two vectors C++ signature : double DiceSimilarity(RDKit::SparseIntVect<long long>,RDKit::SparseIntVect<long long> [,bool=False [,double=0.0]]) DiceSimilarity( (UIntSparseIntVect)siv1, (UIntSparseIntVect)siv2 [, (bool)returnDistance=False [, (float)bounds=0.0]]) -> float : return the Dice similarity between two vectors C++ signature : double DiceSimilarity(RDKit::SparseIntVect<unsigned int>,RDKit::SparseIntVect<unsigned int> [,bool=False [,double=0.0]]) DiceSimilarity( (ULongSparseIntVect)siv1, (ULongSparseIntVect)siv2 [, (bool)returnDistance=False [, (float)bounds=0.0]]) -> float : return the Dice similarity between two vectors C++ signature : double DiceSimilarity(RDKit::SparseIntVect<unsigned long long>,RDKit::SparseIntVect<unsigned long long> [,bool=False [,double=0.0]]) |
FoldFingerprint( (SparseBitVect)bv [, (int)foldFactor=2]) -> SparseBitVect : C++ signature : SparseBitVect* FoldFingerprint(SparseBitVect [,unsigned int=2]) FoldFingerprint( (ExplicitBitVect)bv [, (int)foldFactor=2]) -> ExplicitBitVect : Folds the fingerprint by the provided amount. The default, foldFactor=2, returns a fingerprint that is half the size of the original. C++ signature : ExplicitBitVect* FoldFingerprint(ExplicitBitVect [,unsigned int=2]) |
InitFromDaylightString( (SparseBitVect)arg1, (str)arg2) -> None : C++ signature : void InitFromDaylightString(SparseBitVect {lvalue},std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >) InitFromDaylightString( (ExplicitBitVect)arg1, (str)arg2) -> None : Fill a BitVect using an ASCII (Daylight) encoding of a fingerprint. **Arguments** - bv: either a _SparseBitVect_ or an _ExplicitBitVect_ - txt: a string with the Daylight encoding (this is the text that the Daylight tools put in the FP field of a TDT) C++ signature : void InitFromDaylightString(ExplicitBitVect {lvalue},std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >) |
KulczynskiSimilarity( (SparseBitVect)bv1, (SparseBitVect)bv2 [, (bool)returnDistance=0]) -> float : C++ signature : double KulczynskiSimilarity(SparseBitVect,SparseBitVect [,bool=0]) KulczynskiSimilarity( (ExplicitBitVect)bv1, (ExplicitBitVect)bv2 [, (bool)returnDistance=0]) -> float : B(bv1&bv2)*(B(bv1) + B(bv2)) / (2 * B(bv1) * B(bv2)) C++ signature : double KulczynskiSimilarity(ExplicitBitVect,ExplicitBitVect [,bool=0]) KulczynskiSimilarity( (SparseBitVect)bv1, (str)pkl [, (bool)returnDistance=0]) -> float : C++ signature : double KulczynskiSimilarity(SparseBitVect,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=0]) KulczynskiSimilarity( (ExplicitBitVect)bv1, (str)pkl [, (bool)returnDistance=0]) -> float : B(bv1&bv2)*(B(bv1) + B(bv2)) / (2 * B(bv1) * B(bv2)) C++ signature : double KulczynskiSimilarity(ExplicitBitVect,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=0]) |
McConnaugheySimilarity( (SparseBitVect)bv1, (SparseBitVect)bv2 [, (bool)returnDistance=0]) -> float : C++ signature : double McConnaugheySimilarity(SparseBitVect,SparseBitVect [,bool=0]) McConnaugheySimilarity( (ExplicitBitVect)bv1, (ExplicitBitVect)bv2 [, (bool)returnDistance=0]) -> float : (B(bv1&bv2) * (B(bv1)+B(bv2)) - B(bv1)*B(bv2)) / (B(bv1) * B(bv2)) C++ signature : double McConnaugheySimilarity(ExplicitBitVect,ExplicitBitVect [,bool=0]) McConnaugheySimilarity( (SparseBitVect)bv1, (str)pkl [, (bool)returnDistance=0]) -> float : C++ signature : double McConnaugheySimilarity(SparseBitVect,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=0]) McConnaugheySimilarity( (ExplicitBitVect)bv1, (str)pkl [, (bool)returnDistance=0]) -> float : (B(bv1&bv2) * (B(bv1)+B(bv2)) - B(bv1)*B(bv2)) / (B(bv1) * B(bv2)) C++ signature : double McConnaugheySimilarity(ExplicitBitVect,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=0]) |
NumBitsInCommon( (SparseBitVect)arg1, (SparseBitVect)arg2) -> int : C++ signature : int NumBitsInCommon(SparseBitVect,SparseBitVect) NumBitsInCommon( (ExplicitBitVect)arg1, (ExplicitBitVect)arg2) -> int : Returns the total number of bits in common between the two bit vectors C++ signature : int NumBitsInCommon(ExplicitBitVect,ExplicitBitVect) |
OffBitProjSimilarity( (SparseBitVect)arg1, (SparseBitVect)arg2) -> _vectd : C++ signature : std::vector<double, std::allocator<double> > OffBitProjSimilarity(SparseBitVect,SparseBitVect) OffBitProjSimilarity( (ExplicitBitVect)arg1, (ExplicitBitVect)arg2) -> _vectd : C++ signature : std::vector<double, std::allocator<double> > OffBitProjSimilarity(ExplicitBitVect,ExplicitBitVect) |
OffBitsInCommon( (SparseBitVect)arg1, (SparseBitVect)arg2) -> _vecti : C++ signature : std::vector<int, std::allocator<int> > OffBitsInCommon(SparseBitVect,SparseBitVect) OffBitsInCommon( (ExplicitBitVect)arg1, (ExplicitBitVect)arg2) -> _vecti : Returns the number of off bits in common between the two bit vectors C++ signature : std::vector<int, std::allocator<int> > OffBitsInCommon(ExplicitBitVect,ExplicitBitVect) |
OnBitProjSimilarity( (SparseBitVect)arg1, (SparseBitVect)arg2) -> _vectd : C++ signature : std::vector<double, std::allocator<double> > OnBitProjSimilarity(SparseBitVect,SparseBitVect) OnBitProjSimilarity( (ExplicitBitVect)arg1, (ExplicitBitVect)arg2) -> _vectd : Returns a 2-tuple: (B(bv1&bv2) / B(bv1), B(bv1&bv2) / B(bv2)) C++ signature : std::vector<double, std::allocator<double> > OnBitProjSimilarity(ExplicitBitVect,ExplicitBitVect) |
OnBitSimilarity( (SparseBitVect)v1, (SparseBitVect)v2) -> float : C++ signature : double OnBitSimilarity(SparseBitVect,SparseBitVect) OnBitSimilarity( (ExplicitBitVect)v1, (ExplicitBitVect)v2) -> float : B(bv1&bv2) / B(bv1|bv2) C++ signature : double OnBitSimilarity(ExplicitBitVect,ExplicitBitVect) |
OnBitsInCommon( (SparseBitVect)arg1, (SparseBitVect)arg2) -> _vecti : C++ signature : std::vector<int, std::allocator<int> > OnBitsInCommon(SparseBitVect,SparseBitVect) OnBitsInCommon( (ExplicitBitVect)arg1, (ExplicitBitVect)arg2) -> _vecti : Returns the number of on bits in common between the two bit vectors C++ signature : std::vector<int, std::allocator<int> > OnBitsInCommon(ExplicitBitVect,ExplicitBitVect) |
RogotGoldbergSimilarity( (SparseBitVect)bv1, (SparseBitVect)bv2 [, (bool)returnDistance=0]) -> float : C++ signature : double RogotGoldbergSimilarity(SparseBitVect,SparseBitVect [,bool=0]) RogotGoldbergSimilarity( (ExplicitBitVect)bv1, (ExplicitBitVect)bv2 [, (bool)returnDistance=0]) -> float : B(bv1&bv2) / B(bv1) C++ signature : double RogotGoldbergSimilarity(ExplicitBitVect,ExplicitBitVect [,bool=0]) RogotGoldbergSimilarity( (SparseBitVect)bv1, (str)pkl [, (bool)returnDistance=0]) -> float : C++ signature : double RogotGoldbergSimilarity(SparseBitVect,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=0]) RogotGoldbergSimilarity( (ExplicitBitVect)bv1, (str)pkl [, (bool)returnDistance=0]) -> float : B(bv1&bv2) / B(bv1) C++ signature : double RogotGoldbergSimilarity(ExplicitBitVect,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=0]) |
RusselSimilarity( (SparseBitVect)bv1, (SparseBitVect)bv2 [, (bool)returnDistance=0]) -> float : C++ signature : double RusselSimilarity(SparseBitVect,SparseBitVect [,bool=0]) RusselSimilarity( (ExplicitBitVect)bv1, (ExplicitBitVect)bv2 [, (bool)returnDistance=0]) -> float : B(bv1&bv2) / B(bv1) C++ signature : double RusselSimilarity(ExplicitBitVect,ExplicitBitVect [,bool=0]) RusselSimilarity( (SparseBitVect)bv1, (str)pkl [, (bool)returnDistance=0]) -> float : C++ signature : double RusselSimilarity(SparseBitVect,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=0]) RusselSimilarity( (ExplicitBitVect)bv1, (str)pkl [, (bool)returnDistance=0]) -> float : B(bv1&bv2) / B(bv1) C++ signature : double RusselSimilarity(ExplicitBitVect,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=0]) |
SokalSimilarity( (SparseBitVect)bv1, (SparseBitVect)bv2 [, (bool)returnDistance=0]) -> float : C++ signature : double SokalSimilarity(SparseBitVect,SparseBitVect [,bool=0]) SokalSimilarity( (ExplicitBitVect)bv1, (ExplicitBitVect)bv2 [, (bool)returnDistance=0]) -> float : B(bv1&bv2) / (2*B(bv1) + 2*B(bv2) - 3*B(bv1&bv2)) C++ signature : double SokalSimilarity(ExplicitBitVect,ExplicitBitVect [,bool=0]) SokalSimilarity( (SparseBitVect)bv1, (str)pkl [, (bool)returnDistance=0]) -> float : C++ signature : double SokalSimilarity(SparseBitVect,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=0]) SokalSimilarity( (ExplicitBitVect)bv1, (str)pkl [, (bool)returnDistance=0]) -> float : B(bv1&bv2) / (2*B(bv1) + 2*B(bv2) - 3*B(bv1&bv2)) C++ signature : double SokalSimilarity(ExplicitBitVect,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=0]) |
TanimotoSimilarity( (SparseBitVect)bv1, (SparseBitVect)bv2 [, (bool)returnDistance=0]) -> float : C++ signature : double TanimotoSimilarity(SparseBitVect,SparseBitVect [,bool=0]) TanimotoSimilarity( (ExplicitBitVect)bv1, (ExplicitBitVect)bv2 [, (bool)returnDistance=0]) -> float : B(bv1&bv2) / (B(bv1) + B(bv2) - B(bv1&bv2)) C++ signature : double TanimotoSimilarity(ExplicitBitVect,ExplicitBitVect [,bool=0]) TanimotoSimilarity( (SparseBitVect)bv1, (str)pkl [, (bool)returnDistance=0]) -> float : C++ signature : double TanimotoSimilarity(SparseBitVect,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=0]) TanimotoSimilarity( (ExplicitBitVect)bv1, (str)pkl [, (bool)returnDistance=0]) -> float : B(bv1&bv2) / (B(bv1) + B(bv2) - B(bv1&bv2)) C++ signature : double TanimotoSimilarity(ExplicitBitVect,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=0]) TanimotoSimilarity( (IntSparseIntVect)siv1, (IntSparseIntVect)siv2 [, (bool)returnDistance=False [, (float)bounds=0.0]]) -> float : return the Tanimoto similarity between two vectors C++ signature : double TanimotoSimilarity(RDKit::SparseIntVect<int>,RDKit::SparseIntVect<int> [,bool=False [,double=0.0]]) TanimotoSimilarity( (LongSparseIntVect)siv1, (LongSparseIntVect)siv2 [, (bool)returnDistance=False [, (float)bounds=0.0]]) -> float : return the Tanimoto similarity between two vectors C++ signature : double TanimotoSimilarity(RDKit::SparseIntVect<long long>,RDKit::SparseIntVect<long long> [,bool=False [,double=0.0]]) TanimotoSimilarity( (UIntSparseIntVect)siv1, (UIntSparseIntVect)siv2 [, (bool)returnDistance=False [, (float)bounds=0.0]]) -> float : return the Tanimoto similarity between two vectors C++ signature : double TanimotoSimilarity(RDKit::SparseIntVect<unsigned int>,RDKit::SparseIntVect<unsigned int> [,bool=False [,double=0.0]]) TanimotoSimilarity( (ULongSparseIntVect)siv1, (ULongSparseIntVect)siv2 [, (bool)returnDistance=False [, (float)bounds=0.0]]) -> float : return the Tanimoto similarity between two vectors C++ signature : double TanimotoSimilarity(RDKit::SparseIntVect<unsigned long long>,RDKit::SparseIntVect<unsigned long long> [,bool=False [,double=0.0]]) |
TverskySimilarity( (SparseBitVect)bv1, (SparseBitVect)bv2, (float)a, (float)b [, (bool)returnDistance=0]) -> float : C++ signature : double TverskySimilarity(SparseBitVect,SparseBitVect,double,double [,bool=0]) TverskySimilarity( (ExplicitBitVect)bv1, (ExplicitBitVect)bv2, (float)a, (float)b [, (bool)returnDistance=0]) -> float : B(bv1&bv2) / (a*B(bv1)+b*B(bv2)+(1-a-b)*B(bv1&bv2) C++ signature : double TverskySimilarity(ExplicitBitVect,ExplicitBitVect,double,double [,bool=0]) TverskySimilarity( (SparseBitVect)bv1, (str)pkl, (float)a, (float)b [, (bool)returnDistance=0]) -> float : C++ signature : double TverskySimilarity(SparseBitVect,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,double,double [,bool=0]) TverskySimilarity( (ExplicitBitVect)bv1, (str)pkl, (float)a, (float)b [, (bool)returnDistance=0]) -> float : B(bv1&bv2) / (a*B(bv1)+b*B(bv2)+(1-a-b)*B(bv1&bv2) C++ signature : double TverskySimilarity(ExplicitBitVect,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,double,double [,bool=0]) TverskySimilarity( (IntSparseIntVect)siv1, (IntSparseIntVect)siv2, (float)a, (float)b [, (bool)returnDistance=False [, (float)bounds=0.0]]) -> float : return the Tversky similarity between two vectors C++ signature : double TverskySimilarity(RDKit::SparseIntVect<int>,RDKit::SparseIntVect<int>,double,double [,bool=False [,double=0.0]]) TverskySimilarity( (LongSparseIntVect)siv1, (LongSparseIntVect)siv2, (float)a, (float)b [, (bool)returnDistance=False [, (float)bounds=0.0]]) -> float : return the Tversky similarity between two vectors C++ signature : double TverskySimilarity(RDKit::SparseIntVect<long long>,RDKit::SparseIntVect<long long>,double,double [,bool=False [,double=0.0]]) TverskySimilarity( (UIntSparseIntVect)siv1, (UIntSparseIntVect)siv2, (float)a, (float)b [, (bool)returnDistance=False [, (float)bounds=0.0]]) -> float : return the Tversky similarity between two vectors C++ signature : double TverskySimilarity(RDKit::SparseIntVect<unsigned int>,RDKit::SparseIntVect<unsigned int>,double,double [,bool=False [,double=0.0]]) TverskySimilarity( (ULongSparseIntVect)siv1, (ULongSparseIntVect)siv2, (float)a, (float)b [, (bool)returnDistance=False [, (float)bounds=0.0]]) -> float : return the Tversky similarity between two vectors C++ signature : double TverskySimilarity(RDKit::SparseIntVect<unsigned long long>,RDKit::SparseIntVect<unsigned long long>,double,double [,bool=False [,double=0.0]]) |
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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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