RDKit
Opensource cheminformatics and machine learning.

Abstract base class to do perform item picking (typically molecules) using a distance matrix. More...
#include <DistPicker.h>
Public Member Functions  
DistPicker ()  
Default constructor. More...  
virtual  ~DistPicker () 
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
Definition at line 43 of file DistPicker.h.

inline 
Default constructor.
Definition at line 48 of file DistPicker.h.

inlinevirtual 
Definition at line 49 of file DistPicker.h.
References pick().

pure virtual 
this is a virtual function specific to the type of algorihtm used
The child classes need to implement this function
ARGUMENTS:
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*(poolSize1) 
pickSize   the number items to pick from pool (<= poolSize) 
Implemented in RDPickers::MaxMinPicker, and RDPickers::HierarchicalClusterPicker.
Referenced by ~DistPicker().