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//
// Copyright (C) 2024 Novartis Biomedical Research and other RDKit contributors
//
// @@ 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.
//
#define USE_BETTER_ENUMS
#include "RGroupDecompJSONParsers.h"
#include <RDGeneral/BoostStartInclude.h>
#include <boost/property_tree/ptree.hpp>
#include <boost/property_tree/json_parser.hpp>
#include <RDGeneral/BoostEndInclude.h>
namespace RDKit {
void updateRGroupDecompositionParametersFromJSON(
RGroupDecompositionParameters ¶ms, const std::string &details_json) {
updateRGroupDecompositionParametersFromJSON(params, details_json.c_str());
}
void updateRGroupDecompositionParametersFromJSON(
RGroupDecompositionParameters ¶ms, const char *details_json) {
if (details_json && strlen(details_json)) {
std::istringstream ss;
boost::property_tree::ptree pt;
ss.str(details_json);
boost::property_tree::read_json(ss, pt);
std::string labels;
labels = pt.get<std::string>("labels", labels);
if (RGroupLabels::_is_valid(labels.c_str())) {
params.labels = RGroupLabels::_from_string(labels.c_str());
}
std::string matchingStrategy;
matchingStrategy =
pt.get<std::string>("matchingStrategy", matchingStrategy);
if (RGroupMatching::_is_valid(matchingStrategy.c_str())) {
params.matchingStrategy =
RGroupMatching::_from_string(matchingStrategy.c_str());
}
std::string scoreMethod;
scoreMethod = pt.get<std::string>("scoreMethod", scoreMethod);
if (RGroupScore::_is_valid(scoreMethod.c_str())) {
params.scoreMethod = RGroupScore::_from_string(scoreMethod.c_str());
}
std::string rgroupLabelling;
rgroupLabelling = pt.get<std::string>("rgroupLabelling", rgroupLabelling);
if (RGroupLabelling::_is_valid(rgroupLabelling.c_str())) {
params.rgroupLabelling =
RGroupLabelling::_from_string(rgroupLabelling.c_str());
}
std::string alignment;
alignment = pt.get<std::string>("alignment", alignment);
if (RGroupCoreAlignment::_is_valid(alignment.c_str())) {
params.alignment = RGroupCoreAlignment::_from_string(alignment.c_str());
}
params.chunkSize = pt.get<unsigned int>("chunkSize", params.chunkSize);
params.onlyMatchAtRGroups =
pt.get<bool>("onlyMatchAtRGroups", params.onlyMatchAtRGroups);
params.removeAllHydrogenRGroups = pt.get<bool>(
"removeAllHydrogenRGroups", params.removeAllHydrogenRGroups);
params.removeAllHydrogenRGroupsAndLabels =
pt.get<bool>("removeAllHydrogenRGroupsAndLabels",
params.removeAllHydrogenRGroupsAndLabels);
params.removeHydrogensPostMatch = pt.get<bool>(
"removeHydrogensPostMatch", params.removeHydrogensPostMatch);
params.allowNonTerminalRGroups =
pt.get<bool>("allowNonTerminalRGroups", params.allowNonTerminalRGroups);
params.allowMultipleRGroupsOnUnlabelled =
pt.get<bool>("allowMultipleRGroupsOnUnlabelled",
params.allowMultipleRGroupsOnUnlabelled);
params.doTautomers = pt.get<bool>("doTautomers", params.doTautomers);
params.doEnumeration = pt.get<bool>("doEnumeration", params.doEnumeration);
params.includeTargetMolInResults = pt.get<bool>(
"includeTargetMolInResults", params.includeTargetMolInResults);
params.timeout = pt.get<double>("timeout", params.timeout);
}
}
} // end namespace RDKit
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