rdkit.SimDivFilters.rdSimDivPickers.MaxMinPicker

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]
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)