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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 <RDGeneral/BoostStartInclude.h>
#include <boost/property_tree/ptree.hpp>
#include <boost/property_tree/json_parser.hpp>
#include <RDGeneral/BoostEndInclude.h>
#include "SmilesJSONParsers.h"
namespace RDKit {
void updateSmilesWriteParamsFromJSON(SmilesWriteParams ¶ms,
const char *details_json) {
if (details_json && strlen(details_json)) {
boost::property_tree::ptree pt;
std::istringstream ss;
ss.str(details_json);
boost::property_tree::read_json(ss, pt);
params.doIsomericSmiles =
pt.get("doIsomericSmiles", params.doIsomericSmiles);
params.doKekule = pt.get("doKekule", params.doKekule);
params.rootedAtAtom = pt.get("rootedAtAtom", params.rootedAtAtom);
params.canonical = pt.get("canonical", params.canonical);
params.allBondsExplicit =
pt.get("allBondsExplicit", params.allBondsExplicit);
params.allHsExplicit = pt.get("allHsExplicit", params.allHsExplicit);
params.doRandom = pt.get("doRandom", params.doRandom);
}
}
void updateSmilesWriteParamsFromJSON(SmilesWriteParams ¶ms,
const std::string &details_json) {
updateSmilesWriteParamsFromJSON(params, details_json.c_str());
}
void updateCXSmilesFieldsFromJSON(std::uint32_t &cxSmilesFields,
unsigned int &restoreBondDirs,
const char *details_json) {
if (details_json && strlen(details_json)) {
boost::property_tree::ptree pt;
std::istringstream ss;
ss.str(details_json);
boost::property_tree::read_json(ss, pt);
auto cxSmilesFieldsFromJson =
(+SmilesWrite::CXSmilesFields::CX_NONE)._to_integral();
bool haveCXSmilesFields = false;
for (const auto *key : SmilesWrite::CXSmilesFields::_names()) {
const auto it = pt.find(key);
if (it != pt.not_found()) {
haveCXSmilesFields = true;
if (it->second.get_value<bool>()) {
cxSmilesFieldsFromJson |=
SmilesWrite::CXSmilesFields::_from_string(key)._to_integral();
}
}
}
if (haveCXSmilesFields) {
cxSmilesFields = cxSmilesFieldsFromJson;
}
std::string restoreBondDirOption;
restoreBondDirOption = pt.get("restoreBondDirOption", restoreBondDirOption);
if (RestoreBondDirOption::_is_valid(restoreBondDirOption.c_str())) {
restoreBondDirs =
RestoreBondDirOption::_from_string(restoreBondDirOption.c_str());
}
}
}
void updateCXSmilesFieldsFromJSON(std::uint32_t &cxSmilesFields,
unsigned int &restoreBondDirs,
const std::string &details_json) {
updateCXSmilesFieldsFromJSON(cxSmilesFields, restoreBondDirs,
details_json.c_str());
}
} // end namespace RDKit
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