Package rdkit :: Package DataManip :: Package Metric :: Module rdMetricMatrixCalc

Module rdMetricMatrixCalc

Module containing the calculator for metric matrix calculation, 
e.g. similarity and distance matrices

Functions

[hide private]

GetEuclideanDistMat(...)
GetEuclideanDistMat( (AtomPairsParameters)arg1) -> object : Compute the distance matrix from a descriptor matrix using the Euclidean distance metric

GetTanimotoDistMat(...)
GetTanimotoDistMat( (AtomPairsParameters)arg1) -> object : Compute the distance matrix from a list of BitVects using the Tanimoto distance metric

GetTanimotoSimMat(...)
GetTanimotoSimMat( (AtomPairsParameters)arg1) -> object : Compute the similarity matrix from a list of BitVects

Variables

[hide private]

__package__ = None

Function Details

[hide private]

GetEuclideanDistMat(...)


GetEuclideanDistMat( (AtomPairsParameters)arg1) -> object :
    Compute the distance matrix from a descriptor matrix using the Euclidean distance metric
    
      ARGUMENTS: 
    
        descripMat - A python object of any one of the following types 
                       1. A numeric array of dimensions n by m where n is the number of items in the data set 
                           and m is the number of descriptors 
                       2. A list of Numeric Vectors (or 1D arrays), each entry in the list corresponds 
                           to descriptor vector for one item 
                       3. A list (or tuple) of lists (or tuples) of values, where the values can be extracted to 
                           double. 
    
      RETURNS: 
        A numeric one-dimensional array containing the lower triangle elements of the symmetric distance matrix
    
    

    C++ signature :
        _object* GetEuclideanDistMat(boost::python::api::object)

GetTanimotoDistMat(...)


GetTanimotoDistMat( (AtomPairsParameters)arg1) -> object :
    Compute the distance matrix from a list of BitVects using the Tanimoto distance metric
    
      ARGUMENTS: 
    
        bitVectList - a list of bit vectors. Currently this works only for a list of explicit bit vectors, 
                      needs to be expanded to support a list of SparseBitVects
    
      RETURNS: 
        A numeric 1 dimensional array containing the lower triangle elements of the
        symmetric distance matrix
    
    

    C++ signature :
        _object* GetTanimotoDistMat(boost::python::api::object)

GetTanimotoSimMat(...)


GetTanimotoSimMat( (AtomPairsParameters)arg1) -> object :
    Compute the similarity matrix from a list of BitVects 
    
      ARGUMENTS: 
    
        bitVectList - a list of bit vectors. Currently this works only for a list of explicit bit vectors, 
                      needs to be expanded to support a list of SparseBitVects
    
      RETURNS: 
        A numeric 1 dimensional array containing the lower triangle elements of the symmetric similarity matrix
    
    

    C++ signature :
        _object* GetTanimotoSimMat(boost::python::api::object)