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

class BitCorrMatGenerator

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

Inherited from unreachable.instance: __new__

Class Variables

[hide private]

__instance_size__ = 56

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(...)

Overrides: object.__reduce__: (inherited documentation)

class BitCorrMatGenerator

CollectVotes(...)

GetCorrMatrix(...)

SetBitList(...)

__init__(...) (Constructor)

__reduce__(...)

init(...)
(Constructor)

reduce(...)