RGroupMatch.h

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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
  size_t numberMissingUserRGroups;
  R_DECOMP rgroups;        // rlabel->RGroupData mapping
  RWMOL_SPTR matchedCore;  // Core with dummy or query atoms and bonds matched
 
  RGroupMatch(size_t core_index, size_t numberMissingUserRGroups,
              R_DECOMP input_rgroups, RWMOL_SPTR matchedCore)
      : core_idx(core_index),
        numberMissingUserRGroups(numberMissingUserRGroups),
        rgroups(std::move(input_rgroups)),
        matchedCore(std::move(matchedCore)) {}
 
  std::string toString() const {
    auto rGroupsString = std::accumulate(
        rgroups.cbegin(), rgroups.cend(), std::string(),
        [](std::string s, const std::pair<int, RData>& rgroup) {
          return std::move(s) + "\n\t(" + std::to_string(rgroup.first) + ':' +
                 rgroup.second->toString() + ')';
        });
    std::stringstream ss;
    ss << "Match coreIdx " << core_idx << " missing count "
       << numberMissingUserRGroups << " " << rGroupsString;
    return ss.str();
  }
};
 
}  // namespace RDKit
#endif