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//
// Copyright (C) 2020 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_CORE
#define RGROUP_CORE
#include "../RDKitBase.h"
#include "RGroupUtils.h"
namespace RDKit {
//! RCore is the core common to a series of molecules
struct RCore {
boost::shared_ptr<RWMol> core;
boost::shared_ptr<RWMol> labelledCore;
std::set<int> core_atoms_with_user_labels;
RCore(){};
RCore(const RWMol &c, bool onlyMatchAtRGroups = false) : core(new RWMol(c)) {
if (onlyMatchAtRGroups) {
findIndicesWithRLabel();
}
}
void findIndicesWithRLabel() {
// First find all the core atoms that have user
// label and but their indices into core_atoms_with_user_labels
for (const auto atom : core->atoms()) {
if (atom->hasProp(RLABEL)) {
core_atoms_with_user_labels.insert(atom->getIdx());
}
}
}
};
} // namespace RDKit
#endif
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