Open-source cheminformatics and machine learning.
Abstract base class to do perform item picking (typically molecules) using a distance matrix. More...
|Default constructor. More...|
|virtual RDKit::INT_VECT||pick (const double *distMat, unsigned int poolSize, unsigned int pickSize) const =0|
|this is a virtual function specific to the type of algorihtm used More...|
Abstract base class to do perform item picking (typically molecules) using a distance matrix.
This class should never be instantiated by itself. One of the child classes need to be used. The picking algorithm itself is missing here and only the child calsses implement that This class contains a pointer to a distance matrix, but it is not responsible for cleaning it up
this is a virtual function specific to the type of algorihtm used
The child classes need to implement this function
|distMat||- distance matrix - a vector of double. It is assumed that only the lower triangle elements of the matrix are supplied in a 1D array|
|poolSize||- the size of teh pool to pick the items from. It is assumed that the distance matrix above contains the right number of elements; i.e. poolSize*(poolSize-1)|
|pickSize||- the number items to pick from pool (<= poolSize)|
Referenced by ~DistPicker().