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//
// Copyright (C) 2017 Novartis Institutes for BioMedical Research
//
// @@ 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 RGROUP_DATA
#define RGROUP_DATA
#include "../RDKitBase.h"
#include "RGroupUtils.h"
#include <DataStructs/ExplicitBitVect.h>
#include <set>
#include <vector>
namespace RDKit {
//! A single rgroup attached to a given core.
struct RDKIT_RGROUPDECOMPOSITION_EXPORT RGroupData {
RWMOL_SPTR combinedMol;
std::vector<ROMOL_SPTR> mols; // All the mols in the rgroup
std::vector<std::string> smilesVect; // used for rgroup equivalence
std::string
smiles; // smiles for all the mols in the rgroup (with attachments)
std::set<int> attachments; // core attachment points
std::unique_ptr<ExplicitBitVect>
fingerprint; // fingerprint for score calculations
std::vector<int> fingerprintOnBits;
bool is_hydrogen = false;
bool single_fragment = true;
bool is_linker = false;
bool labelled = false;
public:
RGroupData() {}
void add(const ROMOL_SPTR &newMol,
const std::vector<int> &rlabel_attachments);
std::map<int, int> getNumBondsToRlabels() const;
std::string toString() const;
static std::string getRGroupLabel(int rlabel);
static const std::string &getCoreLabel();
static const std::string &getMolLabel();
static bool isMolHydrogen(const ROMol &mol);
private:
void computeIsHydrogen();
//! compute the canonical smiles for the attachments (bug: removes dupes since
//! we are using a set...)
std::string getSmiles() const;
//! merge mol into combinedMol, including atom and bond highlights if present
void mergeIntoCombinedMol(const ROMOL_SPTR &mol);
std::map<int, std::vector<int>> rlabelAtomIndicesMap;
std::map<int, std::vector<int>> rlabelBondIndicesMap;
};
} // namespace RDKit
#endif
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