Package rdkit :: Package DataStructs :: Module cDataStructs
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Module cDataStructs

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

Classes [hide private]
  DiscreteValueType
  DiscreteValueVect
A container class for storing unsigned integer values within a particular range.
  ExplicitBitVect
A class to store explicit bit vectors.
  IntSparseIntVect
A container class for storing integer values within a particular range.
  LongSparseIntVect
A container class for storing integer values within a particular range.
  SparseBitVect
A class to store sparse bit vectors.
  UIntSparseIntVect
A container class for storing integer values within a particular range.
  ULongSparseIntVect
A container class for storing integer values within a particular range.
Functions [hide private]
 
AllBitSimilarity(...)
AllBitSimilarity( (SparseBitVect)v1, (SparseBitVect)v2) -> float :
 
AllProbeBitsMatch(...)
AllProbeBitsMatch( (SparseBitVect)arg1, (SparseBitVect)arg2) -> bool :
 
AsymmetricSimilarity(...)
AsymmetricSimilarity( (SparseBitVect)bv1, (SparseBitVect)bv2 [, (bool)returnDistance=0]) -> float :
 
BitVectToBinaryText(...)
BitVectToBinaryText( (SparseBitVect)arg1) -> str :
 
BitVectToFPSText(...)
BitVectToFPSText( (SparseBitVect)arg1) -> str :
 
BitVectToText(...)
BitVectToText( (SparseBitVect)arg1) -> str :
 
BraunBlanquetSimilarity(...)
BraunBlanquetSimilarity( (SparseBitVect)bv1, (SparseBitVect)bv2 [, (bool)returnDistance=0]) -> float :
 
BulkAllBitSimilarity(...)
BulkAllBitSimilarity( (ExplicitBitVect)v1, (AtomPairsParameters)v2 [, (bool)returnDistance=0]) -> list :
 
BulkAsymmetricSimilarity(...)
BulkAsymmetricSimilarity( (SparseBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list :
 
BulkBraunBlanquetSimilarity(...)
BulkBraunBlanquetSimilarity( (SparseBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list :
 
BulkCosineSimilarity(...)
BulkCosineSimilarity( (SparseBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list :
 
BulkDiceSimilarity(...)
BulkDiceSimilarity( (SparseBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list :
 
BulkKulczynskiSimilarity(...)
BulkKulczynskiSimilarity( (SparseBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list :
 
BulkMcConnaugheySimilarity(...)
BulkMcConnaugheySimilarity( (SparseBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list :
 
BulkOnBitSimilarity(...)
BulkOnBitSimilarity( (ExplicitBitVect)v1, (AtomPairsParameters)v2 [, (bool)returnDistance=0]) -> list :
 
BulkRogotGoldbergSimilarity(...)
BulkRogotGoldbergSimilarity( (SparseBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list :
 
BulkRusselSimilarity(...)
BulkRusselSimilarity( (SparseBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list :
 
BulkSokalSimilarity(...)
BulkSokalSimilarity( (SparseBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list :
 
BulkTanimotoSimilarity(...)
BulkTanimotoSimilarity( (SparseBitVect)bv1, (AtomPairsParameters)bvList [, (bool)returnDistance=0]) -> list :
 
BulkTverskySimilarity(...)
BulkTverskySimilarity( (SparseBitVect)bv1, (AtomPairsParameters)bvList, (float)a, (float)b [, (bool)returnDistance=0]) -> list :
 
ComputeL1Norm(...)
ComputeL1Norm( (DiscreteValueVect)arg1, (DiscreteValueVect)arg2) -> int : Compute the distance between two discrete vector values
 
ConvertToExplicit(...)
ConvertToExplicit( (SparseBitVect)arg1) -> ExplicitBitVect : Converts a SparseBitVector to an ExplicitBitVector and returns the ExplicitBitVector
 
ConvertToNumpyArray(...)
ConvertToNumpyArray( (ExplicitBitVect)bv, (AtomPairsParameters)destArray) -> None :
 
CosineSimilarity(...)
CosineSimilarity( (SparseBitVect)bv1, (SparseBitVect)bv2 [, (bool)returnDistance=0]) -> float :
 
CreateFromBinaryText(...)
CreateFromBinaryText( (str)arg1) -> ExplicitBitVect : Creates an ExplicitBitVect from a binary string (byte array).
 
CreateFromBitString(...)
CreateFromBitString( (str)arg1) -> ExplicitBitVect : Creates an ExplicitBitVect from a bit string (string of 0s and 1s).
 
CreateFromFPSText(...)
CreateFromFPSText( (str)arg1) -> ExplicitBitVect : Creates an ExplicitBitVect from an FPS string.
 
DiceSimilarity(...)
DiceSimilarity( (SparseBitVect)bv1, (SparseBitVect)bv2 [, (bool)returnDistance=0]) -> float :
 
FoldFingerprint(...)
FoldFingerprint( (SparseBitVect)bv [, (int)foldFactor=2]) -> SparseBitVect :
 
InitFromDaylightString(...)
InitFromDaylightString( (SparseBitVect)arg1, (str)arg2) -> None :
 
KulczynskiSimilarity(...)
KulczynskiSimilarity( (SparseBitVect)bv1, (SparseBitVect)bv2 [, (bool)returnDistance=0]) -> float :
 
McConnaugheySimilarity(...)
McConnaugheySimilarity( (SparseBitVect)bv1, (SparseBitVect)bv2 [, (bool)returnDistance=0]) -> float :
 
NumBitsInCommon(...)
NumBitsInCommon( (SparseBitVect)arg1, (SparseBitVect)arg2) -> int :
 
OffBitProjSimilarity(...)
OffBitProjSimilarity( (SparseBitVect)arg1, (SparseBitVect)arg2) -> _vectd :
 
OffBitsInCommon(...)
OffBitsInCommon( (SparseBitVect)arg1, (SparseBitVect)arg2) -> _vecti :
 
OnBitProjSimilarity(...)
OnBitProjSimilarity( (SparseBitVect)arg1, (SparseBitVect)arg2) -> _vectd :
 
OnBitSimilarity(...)
OnBitSimilarity( (SparseBitVect)v1, (SparseBitVect)v2) -> float :
 
OnBitsInCommon(...)
OnBitsInCommon( (SparseBitVect)arg1, (SparseBitVect)arg2) -> _vecti :
 
RogotGoldbergSimilarity(...)
RogotGoldbergSimilarity( (SparseBitVect)bv1, (SparseBitVect)bv2 [, (bool)returnDistance=0]) -> float :
 
RusselSimilarity(...)
RusselSimilarity( (SparseBitVect)bv1, (SparseBitVect)bv2 [, (bool)returnDistance=0]) -> float :
 
SokalSimilarity(...)
SokalSimilarity( (SparseBitVect)bv1, (SparseBitVect)bv2 [, (bool)returnDistance=0]) -> float :
 
TanimotoSimilarity(...)
TanimotoSimilarity( (SparseBitVect)bv1, (SparseBitVect)bv2 [, (bool)returnDistance=0]) -> float :
 
TverskySimilarity(...)
TverskySimilarity( (SparseBitVect)bv1, (SparseBitVect)bv2, (float)a, (float)b [, (bool)returnDistance=0]) -> float :
Variables [hide private]
  __package__ = None
hash(x)
Function Details [hide private]

AllBitSimilarity(...)

 

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(...)

 

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::string)

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::string)

AsymmetricSimilarity(...)

 

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::string [,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::string [,bool=0])

BitVectToBinaryText(...)

 

BitVectToBinaryText( (SparseBitVect)arg1) -> str :

    C++ signature :
        std::string BitVectToBinaryText(SparseBitVect)

BitVectToBinaryText( (ExplicitBitVect)arg1) -> str :
    Returns a binary string (byte array) representing the bit vector.

    C++ signature :
        std::string BitVectToBinaryText(ExplicitBitVect)

BitVectToFPSText(...)

 

BitVectToFPSText( (SparseBitVect)arg1) -> str :

    C++ signature :
        std::string BitVectToFPSText(SparseBitVect)

BitVectToFPSText( (ExplicitBitVect)arg1) -> str :
    Returns an FPS string representing the bit vector.

    C++ signature :
        std::string BitVectToFPSText(ExplicitBitVect)

BitVectToText(...)

 

BitVectToText( (SparseBitVect)arg1) -> str :

    C++ signature :
        std::string BitVectToText(SparseBitVect)

BitVectToText( (ExplicitBitVect)arg1) -> str :
    Returns a string of zeros and ones representing the bit vector.

    C++ signature :
        std::string BitVectToText(ExplicitBitVect)

BraunBlanquetSimilarity(...)

 

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::string [,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::string [,bool=0])

BulkAllBitSimilarity(...)

 

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(...)

 

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(...)

 

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(...)

 

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(...)

 

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>,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>,boost::python::list [,bool=False])

BulkKulczynskiSimilarity(...)

 

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(...)

 

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(...)

 

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(...)

 

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(...)

 

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(...)

 

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(...)

 

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>,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>,boost::python::list [,bool=False])

BulkTverskySimilarity(...)

 

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>,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>,boost::python::list,double,double [,bool=False])

ComputeL1Norm(...)

 

ComputeL1Norm( (DiscreteValueVect)arg1, (DiscreteValueVect)arg2) -> int :
    Compute the distance between two discrete vector values
    

    C++ signature :
        unsigned int ComputeL1Norm(RDKit::DiscreteValueVect,RDKit::DiscreteValueVect)

ConvertToExplicit(...)

 

ConvertToExplicit( (SparseBitVect)arg1) -> ExplicitBitVect :
    Converts a SparseBitVector to an ExplicitBitVector and returns the ExplicitBitVector

    C++ signature :
        ExplicitBitVect* ConvertToExplicit(SparseBitVect const*)

ConvertToNumpyArray(...)

 

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(...)

 

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::string [,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::string [,bool=0])

CreateFromBinaryText(...)

 

CreateFromBinaryText( (str)arg1) -> ExplicitBitVect :
    Creates an ExplicitBitVect from a binary string (byte array).

    C++ signature :
        ExplicitBitVect* CreateFromBinaryText(std::string)

CreateFromBitString(...)

 

CreateFromBitString( (str)arg1) -> ExplicitBitVect :
    Creates an ExplicitBitVect from a bit string (string of 0s and 1s).

    C++ signature :
        ExplicitBitVect* CreateFromBitString(std::string)

CreateFromFPSText(...)

 

CreateFromFPSText( (str)arg1) -> ExplicitBitVect :
    Creates an ExplicitBitVect from an FPS string.

    C++ signature :
        ExplicitBitVect* CreateFromFPSText(std::string)

DiceSimilarity(...)

 

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::string [,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::string [,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>,RDKit::SparseIntVect<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>,RDKit::SparseIntVect<unsigned long> [,bool=False [,double=0.0]])

FoldFingerprint(...)

 

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(...)

 

InitFromDaylightString( (SparseBitVect)arg1, (str)arg2) -> None :

    C++ signature :
        void InitFromDaylightString(SparseBitVect {lvalue},std::string)

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::string)

KulczynskiSimilarity(...)

 

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::string [,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::string [,bool=0])

McConnaugheySimilarity(...)

 

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::string [,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::string [,bool=0])

NumBitsInCommon(...)

 

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(...)

 

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(...)

 

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(...)

 

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(...)

 

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(...)

 

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(...)

 

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::string [,bool=0])

RogotGoldbergSimilarity( (ExplicitBitVect)bv1, (str)pkl [, (bool)returnDistance=0]) -> float :
    B(bv1&bv2) / B(bv1)

    C++ signature :
        double RogotGoldbergSimilarity(ExplicitBitVect,std::string [,bool=0])

RusselSimilarity(...)

 

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::string [,bool=0])

RusselSimilarity( (ExplicitBitVect)bv1, (str)pkl [, (bool)returnDistance=0]) -> float :
    B(bv1&bv2) / B(bv1)

    C++ signature :
        double RusselSimilarity(ExplicitBitVect,std::string [,bool=0])

SokalSimilarity(...)

 

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::string [,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::string [,bool=0])

TanimotoSimilarity(...)

 

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::string [,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::string [,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>,RDKit::SparseIntVect<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>,RDKit::SparseIntVect<unsigned long> [,bool=False [,double=0.0]])

TverskySimilarity(...)

 

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::string,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::string,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>,RDKit::SparseIntVect<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>,RDKit::SparseIntVect<unsigned long>,double,double [,bool=False [,double=0.0]])