RDKit
Open-source cheminformatics and machine learning.
Classes | Namespaces | Functions
RGroupFingerprintScore.h File Reference
#include "RGroupMatch.h"
#include <vector>

Go to the source code of this file.

Classes

struct  RDKit::VarianceDataForLabel
 
struct  RDKit::FingerprintVarianceScoreData
 

Namespaces

 RDKit
 Std stuff.
 

Functions

RDKIT_RGROUPDECOMPOSITION_EXPORT double RDKit::fingerprintVarianceScore (const std::vector< size_t > &permutation, const std::vector< std::vector< RGroupMatch >> &matches, const std::set< int > &labels, FingerprintVarianceScoreData *fingerprintVarianceScoreData=nullptr)