Package rdkit :: Package SimDivFilters :: Module rdSimDivPickers :: Class MaxMinPicker
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Class MaxMinPicker

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             MaxMinPicker

A class for diversity picking of items using the MaxMin Algorithm

Instance Methods [hide private]
 
LazyPick(...)
LazyPick( (MaxMinPicker)self, (AtomPairsParameters)distFunc, (int)poolSize, (int)pickSize [, (AtomPairsParameters)firstPicks=()]) -> _vecti : Pick a subset of items from a pool of items using the MaxMin Algorithm Ashton, M.
 
Pick(...)
Pick( (MaxMinPicker)self, (AtomPairsParameters)distMat, (int)poolSize, (int)pickSize [, (AtomPairsParameters)firstPicks=()]) -> _vecti : Pick a subset of items from a pool of items using the MaxMin Algorithm Ashton, M.
 
__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__ = 12
Properties [hide private]

Inherited from object: __class__

Method Details [hide private]

LazyPick(...)

 

LazyPick( (MaxMinPicker)self, (AtomPairsParameters)distFunc, (int)poolSize, (int)pickSize [, (AtomPairsParameters)firstPicks=()]) -> _vecti :
    Pick a subset of items from a pool of items using the MaxMin Algorithm
    Ashton, M. et. al., Quant. Struct.-Act. Relat., 21 (2002), 598-604 
    ARGUMENTS:
    
      - distFunc: a function that should take two indices and return the
                  distance between those two points.
                  NOTE: the implementation caches distance values, so the
                  client code does not need to do so; indeed, it should not.
      - poolSize: number of items in the pool
      - pickSize: number of items to pick from the pool
      - firstPicks: (optional) the first items to be picked (seeds the list)
    

    C++ signature :
        std::vector<int, std::allocator<int> > LazyPick(RDPickers::MaxMinPicker*,boost::python::api::object,int,int [,boost::python::api::object=()])

Pick(...)

 

Pick( (MaxMinPicker)self, (AtomPairsParameters)distMat, (int)poolSize, (int)pickSize [, (AtomPairsParameters)firstPicks=()]) -> _vecti :
    Pick a subset of items from a pool of items using the MaxMin Algorithm
    Ashton, M. et. al., Quant. Struct.-Act. Relat., 21 (2002), 598-604 
    
    ARGUMENTS:
      - distMat: 1D distance matrix (only the lower triangle elements)
      - poolSize: number of items in the pool
      - pickSize: number of items to pick from the pool
      - firstPicks: (optional) the first items to be picked (seeds the list)
    

    C++ signature :
        std::vector<int, std::allocator<int> > Pick(RDPickers::MaxMinPicker*,boost::python::api::object,int,int [,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)