rdkit.ML.InfoTheory.rdInfoTheory

Package rdkit :: Package ML :: Package InfoTheory :: Module rdInfoTheory |
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# Module rdInfoTheory

    Module containing bunch of functions for information metrics and a ranker to rank bits

Classes | [hide private]
| BitCorrMatGenerator A class to generate a pariwise correlation matrix between a list of bits The mode of operation for this class is something like this >>> cmg = BitCorrMatGenerator() >>> cmg.SetBitList(blist) >>> for fp in fpList: >>> cmg.CollectVotes(fp) >>> corrMat = cmg.GetCorrMatrix()
| InfoBitRanker A class to rank the bits from a series of labelled fingerprints A simple demonstration may help clarify what this class does.
| InfoType

Functions | [hide private]
ChiSquare(...) ChiSquare( (AtomPairsParameters)arg1) -> float : Calculates the chi squared value for a variable | source code
InfoEntropy(results) InfoEntropy( (AtomPairsParameters)arg1) -> float : calculates the informational entropy of the values in an array | source code
InfoGain(...) InfoGain( (AtomPairsParameters)arg1) -> float : Calculates the information gain for a variable | source code

Function Details | [hide private]

### ChiSquare(...) | source code
    ChiSquare( (AtomPairsParameters)arg1) -> float :
        Calculates the chi squared value for a variable

           ARGUMENTS:

             - varMat: a Numeric Array object
               varMat is a Numeric array with the number of possible occurances
                 of each result for reach possible value of the given variable.

               So, for a variable which adopts 4 possible values and a result which
                 has 3 possible values, varMat would be 4x3

           RETURNS:

             - a Python float object

        C++ signature :
            double ChiSquare(boost::python::api::object)

### InfoEntropy(results) | source code
    InfoEntropy( (AtomPairsParameters)arg1) -> float :
        calculates the informational entropy of the values in an array

          ARGUMENTS:

            - resMat: pointer to a long int array containing the data
            - dim: long int containing the length of the _tPtr_ array.

          RETURNS:

            a double

        C++ signature :
            double InfoEntropy(boost::python::api::object)

### InfoGain(...) | source code
    InfoGain( (AtomPairsParameters)arg1) -> float :
        Calculates the information gain for a variable

           ARGUMENTS:

             - varMat: a Numeric Array object
               varMat is a Numeric array with the number of possible occurances
                 of each result for reach possible value of the given variable.

               So, for a variable which adopts 4 possible values and a result which
                 has 3 possible values, varMat would be 4x3

           RETURNS:

             - a Python float object

           NOTES

             - this is a dropin replacement for _PyInfoGain()_ in entropy.py

        C++ signature :
            double InfoGain(boost::python::api::object)