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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
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