rdkit.ML.InfoTheory.rdInfoTheory.BitCorrMatGenerator

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

     object --+
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    ??.instance --+
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                 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()

       The resulting correlation matrix is a one dimensional nummeric array containing the
       lower triangle elements

Instance Methods | [hide private]
CollectVotes(...) CollectVotes( (BitCorrMatGenerator)arg1, (AtomPairsParameters)arg2) -> None : For each pair of on bits (bi, bj) in fp increase the correlation count for the pair by 1 |
GetCorrMatrix(...) GetCorrMatrix( (BitCorrMatGenerator)arg1) -> object : Get the correlation matrix following the collection of votes from a bunch of fingerprints |
SetBitList(...) SetBitList( (BitCorrMatGenerator)arg1, (AtomPairsParameters)arg2) -> None : Set the list of bits that need to be correllated |
__init__(...) __init__( (object)arg1) -> None : |
__reduce__(...) helper for pickle |
Inherited from `unreachable.instance`: `__new__` Inherited from `object`: `__delattr__`, `__getattribute__`, `__hash__`, `__reduce_ex__`, `__repr__`, `__setattr__`, `__str__`

Class Variables | [hide private]
| __instance_size__ = `28`

Properties | [hide private]
Inherited from `object`: `__class__`

Method Details | [hide private]

### CollectVotes(...) |
    CollectVotes( (BitCorrMatGenerator)arg1, (AtomPairsParameters)arg2) -> None :
        For each pair of on bits (bi, bj) in fp increase the correlation count for the pair by 1

        ARGUMENTS:

          - fp : a bit vector to collect the fingerprints from

        C++ signature :
            void CollectVotes(RDInfoTheory::BitCorrMatGenerator*,boost::python::api::object)

### GetCorrMatrix(...) |
    GetCorrMatrix( (BitCorrMatGenerator)arg1) -> object :
        Get the correlation matrix following the collection of votes from a bunch of fingerprints

        C++ signature :
            _object* GetCorrMatrix(RDInfoTheory::BitCorrMatGenerator*)

### SetBitList(...) |
    SetBitList( (BitCorrMatGenerator)arg1, (AtomPairsParameters)arg2) -> None :
        Set the list of bits that need to be correllated

         This may for example be ther top ranking ensemble bits

        ARGUMENTS:

          - bitList : an integer list of bit IDs

        C++ signature :
            void SetBitList(RDInfoTheory::BitCorrMatGenerator*,boost::python::api::object)

### __init__(...) (Constructor) |
    __init__( (object)arg1) -> None :

        C++ signature :
            void __init__(_object*)
Overrides: object.__init__

### __reduce__(...) |
    helper for pickle
Overrides: object.__reduce__ (inherited documentation)