RGroupFingerprintScore.h

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//
//  Copyright (C) 2020 Gareth Jones, Glysade LLC
//
//   @@ All Rights Reserved @@
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//
 
#ifndef RDKIT_RGROUPFINGERPRINTSCORE_H
#define RDKIT_RGROUPFINGERPRINTSCORE_H
 
#include "RGroupMatch.h"
#include <vector>
 
namespace RDKit {
 
// class to hold the bitcounts for an attachment point/rgroup label
struct VarianceDataForLabel {
  // rgroup label
  const int label;
  // number of structures attached here
  int numberFingerprints;
  // bitcounts - size fingerprint size, each position is the count of bits set
  // over the fingerprints for all the structures
  std::vector<int> bitCounts;
 
  VarianceDataForLabel(const int &label, int numberFingerprints,
                       std::vector<int> bitCounts);
  VarianceDataForLabel(const int &label);
  VarianceDataForLabel(const VarianceDataForLabel &other) = default;
  VarianceDataForLabel &operator=(const VarianceDataForLabel &other) = delete;
  // add an rgroup structure to a bit counts array
  void addRgroupData(RGroupData *rgroupData);
  // remove an rgroup structure to a bit counts array
  void removeRgroupData(RGroupData *rgroupData);
  // calculate the mean variance for a bit counts array
  double variance() const;
};
 
struct FingerprintVarianceScoreData {
  size_t numberOfMissingUserRGroups = 0;
  size_t numberOfMolecules = 0;
  std::map<int, std::shared_ptr<VarianceDataForLabel>> labelsToVarianceData;
 
  // calculates fingerprint variance score from rgroup bit counts
  double fingerprintVarianceGroupScore();
 
  // Adds a molecule match to the rgroup fingerprint bit counts
  // vectors
  void addVarianceData(int matchNumber, int permutationNumber,
                       const std::vector<std::vector<RGroupMatch>> &matches,
                       const std::set<int> &labels);
 
  // Subtracts a molecule match from the rgroup fingerprint bit counts
  // vectors
  void removeVarianceData(int matchNumber, int permutationNumber,
                          const std::vector<std::vector<RGroupMatch>> &matches,
                          const std::set<int> &labels);
 
  void clear();
 
 private:
  void modifyVarianceData(int matchNumber, int permutationNumber,
                          const std::vector<std::vector<RGroupMatch>> &matches,
                          const std::set<int> &labels, bool add);
};
 
// The arithmetic mean of the mean fingerprint bit variances for the
// fingerprints at each rgroup position.
RDKIT_RGROUPDECOMPOSITION_EXPORT double fingerprintVarianceScore(
    const std::vector<size_t> &permutation,
    const std::vector<std::vector<RGroupMatch>> &matches,
    const std::set<int> &labels,
    FingerprintVarianceScoreData *fingerprintVarianceScoreData = nullptr);
 
}  // namespace RDKit
 
#endif  // RDKIT_RGROUPFINGERPRINTSCORE_H