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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_MATCH_DATA
#define RGROUP_MATCH_DATA
#include "RGroupData.h"
namespace RDKit {
typedef boost::shared_ptr<RGroupData> RData;
typedef std::map<int, RData> R_DECOMP;
//! RGroupMatch is the decomposition for a single molecule
struct RGroupMatch {
size_t core_idx; // index of the matching core
R_DECOMP rgroups; // rlabel->RGroupData mapping
RGroupMatch(size_t core_index, R_DECOMP input_rgroups)
: core_idx(core_index), rgroups(std::move(input_rgroups)) {}
};
}
#endif
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