RDKit
Open-source cheminformatics and machine learning.
RGroupScore.h File Reference
#include "RGroupMatch.h"
#include <vector>
#include <set>

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Classes

struct  RDKit::CartesianProduct
 iterate through all possible permutations of the rgroups More...
 

Namespaces

 RDKit
 Std stuff.
 

Functions

double RDKit::score (const std::vector< size_t > &permutation, const std::vector< std::vector< RGroupMatch >> &matches, const std::set< int > &labels)