10 #ifndef _HIERARCHCLUSTERPICKER_H 11 #define _HIERARCHCLUSTERPICKER_H 43 : d_method(clusterMethod) {
80 unsigned int pickSize)
const;
101 unsigned int pickSize)
const;
RDKit::INT_VECT pick(const double *distMat, unsigned int poolSize, unsigned int pickSize) const
This is the function that does the picking.
Diversity picker based on hierarchical clustering.
std::vector< INT_VECT > VECT_INT_VECT
std::vector< int > INT_VECT
RDKit::VECT_INT_VECT cluster(const double *distMat, unsigned int poolSize, unsigned int pickSize) const
This is the function that does the clustering of the items - used by the picker.
Abstract base class to do perform item picking (typically molecules) using a distance matrix...
ClusterMethod
The type of hierarchical clustering algorithm to use.
HierarchicalClusterPicker(ClusterMethod clusterMethod)
Constructor - takes a ClusterMethod as an argument.