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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
RGroupData.h
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::rdvalue_is
bool rdvalue_is(const RDValue_cast_t)
Definition RDValue-doublemagic.h:372
RDKit::RData
boost::shared_ptr< RGroupData > RData
Definition RGroupMatch.h:15
RDKit::R_DECOMP
std::map< int, RData > R_DECOMP
Definition RGroupMatch.h:16
RDKit::RWMOL_SPTR
boost::shared_ptr< RWMol > RWMOL_SPTR
Definition RWMol.h:216
RDKit::RGroupMatch
RGroupMatch is the decomposition for a single molecule.
Definition RGroupMatch.h:19
RDKit::RGroupMatch::rgroups
R_DECOMP rgroups
Definition RGroupMatch.h:22
RDKit::RGroupMatch::numberMissingUserRGroups
size_t numberMissingUserRGroups
Definition RGroupMatch.h:21
RDKit::RGroupMatch::matchedCore
RWMOL_SPTR matchedCore
Definition RGroupMatch.h:23
RDKit::RGroupMatch::core_idx
size_t core_idx
Definition RGroupMatch.h:20
RDKit::RGroupMatch::toString
std::string toString() const
Definition RGroupMatch.h:32
RDKit::RGroupMatch::RGroupMatch
RGroupMatch(size_t core_index, size_t numberMissingUserRGroups, R_DECOMP input_rgroups, RWMOL_SPTR matchedCore)
Definition RGroupMatch.h:25