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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 "MolFragmenterJSONParser.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 parseMolzipParametersJSON(MolzipParams ¶ms, const char *details_json) {
if (!details_json || !strlen(details_json)) {
return;
}
boost::property_tree::ptree pt;
std::istringstream ss;
ss.str(details_json);
boost::property_tree::read_json(ss, pt);
std::string label;
label = pt.get<std::string>("Label", label);
if (MolzipLabel::_is_valid(label.c_str())) {
params.label = MolzipLabel::_from_string(label.c_str());
}
auto atomSymbolsIt = pt.find("AtomSymbols");
if (atomSymbolsIt != pt.not_found()) {
const auto &jsonVect = atomSymbolsIt->second;
params.atomSymbols.resize(jsonVect.size());
std::transform(
jsonVect.begin(), jsonVect.end(), params.atomSymbols.begin(),
[](const auto &atomSymbolNode) {
return atomSymbolNode.second.template get_value<std::string>();
});
}
params.atomProperty =
pt.get<std::string>("AtomProperty", params.atomProperty);
params.enforceValenceRules =
pt.get<bool>("EnforceValenceRules", params.enforceValenceRules);
params.generateCoordinates =
pt.get<bool>("GenerateCoordinates", params.generateCoordinates);
}
} // end namespace RDKit
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