Package rdkit :: Package SimDivFilters :: Module rdSimDivPickers :: Class MaxMinPicker
[hide private]
[frames] | no frames]

Class MaxMinPicker

 object --+    
          |    
??.instance --+
              |
             MaxMinPicker

A class for diversity picking of items using the MaxMin Algorithm

Instance Methods [hide private]
 
LazyBitVectorPick(...)
LazyBitVectorPick( (MaxMinPicker)self, (AtomPairsParameters)objects, (int)poolSize, (int)pickSize [, (AtomPairsParameters)firstPicks=() [, (int)seed=-1 [, (AtomPairsParameters)useCache=None]]]) -> _vecti : Pick a subset of items from a pool of bit vectors using the MaxMin Algorithm Ashton, M.
 
LazyBitVectorPickWithThreshold(...)
LazyBitVectorPickWithThreshold( (MaxMinPicker)self, (AtomPairsParameters)objects, (int)poolSize, (int)pickSize, (float)threshold [, (AtomPairsParameters)firstPicks=() [, (int)seed=-1]]) -> tuple : Pick a subset of items from a pool of bit vectors using the MaxMin Algorithm Ashton, M.
 
LazyPick(...)
LazyPick( (MaxMinPicker)self, (AtomPairsParameters)distFunc, (int)poolSize, (int)pickSize [, (AtomPairsParameters)firstPicks=() [, (int)seed=-1 [, (AtomPairsParameters)useCache=None]]]) -> _vecti : Pick a subset of items from a pool of items using the MaxMin Algorithm Ashton, M.
 
LazyPickWithThreshold(...)
LazyPickWithThreshold( (MaxMinPicker)self, (AtomPairsParameters)distFunc, (int)poolSize, (int)pickSize, (float)threshold [, (AtomPairsParameters)firstPicks=() [, (int)seed=-1]]) -> tuple : 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=() [, (int)seed=-1]]) -> _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__, __format__, __getattribute__, __hash__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Class Variables [hide private]
  __instance_size__ = 24
Properties [hide private]

Inherited from object: __class__

Method Details [hide private]

LazyBitVectorPick(...)

 

LazyBitVectorPick( (MaxMinPicker)self, (AtomPairsParameters)objects, (int)poolSize, (int)pickSize [, (AtomPairsParameters)firstPicks=() [, (int)seed=-1 [, (AtomPairsParameters)useCache=None]]]) -> _vecti :
    Pick a subset of items from a pool of bit vectors using the MaxMin Algorithm
    Ashton, M. et. al., Quant. Struct.-Act. Relat., 21 (2002), 598-604 
    ARGUMENTS:
    
      - vectors: a sequence of the bit vectors that should be picked from.
      - 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)
      - seed: (optional) seed for the random number generator
      - useCache: IGNORED.
    

    C++ signature :
        std::vector<int, std::allocator<int> > LazyBitVectorPick(RDPickers::MaxMinPicker*,boost::python::api::object,int,int [,boost::python::api::object=() [,int=-1 [,boost::python::api::object=None]]])

LazyBitVectorPickWithThreshold(...)

 

LazyBitVectorPickWithThreshold( (MaxMinPicker)self, (AtomPairsParameters)objects, (int)poolSize, (int)pickSize, (float)threshold [, (AtomPairsParameters)firstPicks=() [, (int)seed=-1]]) -> tuple :
    Pick a subset of items from a pool of bit vectors using the MaxMin Algorithm
    Ashton, M. et. al., Quant. Struct.-Act. Relat., 21 (2002), 598-604 
    ARGUMENTS:
    
      - vectors: a sequence of the bit vectors that should be picked from.
      - poolSize: number of items in the pool
      - pickSize: number of items to pick from the pool
      - threshold: stop picking when the distance goes below this value
      - firstPicks: (optional) the first items to be picked (seeds the list)
      - seed: (optional) seed for the random number generator
    

    C++ signature :
        boost::python::tuple LazyBitVectorPickWithThreshold(RDPickers::MaxMinPicker*,boost::python::api::object,int,int,double [,boost::python::api::object=() [,int=-1]])

LazyPick(...)

 

LazyPick( (MaxMinPicker)self, (AtomPairsParameters)distFunc, (int)poolSize, (int)pickSize [, (AtomPairsParameters)firstPicks=() [, (int)seed=-1 [, (AtomPairsParameters)useCache=None]]]) -> _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)
      - seed: (optional) seed for the random number generator
      - useCache: IGNORED
    

    C++ signature :
        std::vector<int, std::allocator<int> > LazyPick(RDPickers::MaxMinPicker*,boost::python::api::object,int,int [,boost::python::api::object=() [,int=-1 [,boost::python::api::object=None]]])

LazyPickWithThreshold(...)

 

LazyPickWithThreshold( (MaxMinPicker)self, (AtomPairsParameters)distFunc, (int)poolSize, (int)pickSize, (float)threshold [, (AtomPairsParameters)firstPicks=() [, (int)seed=-1]]) -> tuple :
    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
      - threshold: stop picking when the distance goes below this value
      - firstPicks: (optional) the first items to be picked (seeds the list)
      - seed: (optional) seed for the random number generator
    

    C++ signature :
        boost::python::tuple LazyPickWithThreshold(RDPickers::MaxMinPicker*,boost::python::api::object,int,int,double [,boost::python::api::object=() [,int=-1]])

Pick(...)

 

Pick( (MaxMinPicker)self, (AtomPairsParameters)distMat, (int)poolSize, (int)pickSize [, (AtomPairsParameters)firstPicks=() [, (int)seed=-1]]) -> _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)
      - seed: (optional) seed for the random number generator
    

    C++ signature :
        std::vector<int, std::allocator<int> > Pick(RDPickers::MaxMinPicker*,boost::python::api::object,int,int [,boost::python::api::object=() [,int=-1]])

__init__(...)
(Constructor)

 

__init__( (object)arg1) -> None :

    C++ signature :
        void __init__(_object*)

Overrides: object.__init__

__reduce__(...)

 
helper for pickle

Overrides: object.__reduce__
(inherited documentation)