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RDKit
Open-source cheminformatics and machine learning.
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11 #ifndef _HIERARCHCLUSTERPICKER_H
12 #define _HIERARCHCLUSTERPICKER_H
44 : d_method(clusterMethod) {
81 unsigned int pickSize)
const;
102 unsigned int pickSize)
const;
std::vector< INT_VECT > VECT_INT_VECT
std::vector< int > INT_VECT
RDKit::INT_VECT pick(const double *distMat, unsigned int poolSize, unsigned int pickSize) const
This is the function that does the picking.
#define RDKIT_SIMDIVPICKERS_EXPORT
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.
Diversity picker based on hierarchical clustering.
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.