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5ed6c56cc8
* - avoid code duplication through a templated function - enable switching off boolean flags via JSON and not just on as before * ran clang-format * change in response to review --------- Co-authored-by: ptosco <paolo.tosco@novartis.com>
76 lines
2.8 KiB
C++
76 lines
2.8 KiB
C++
//
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// Copyright (C) 2024 Novartis Biomedical Research and other RDKit contributors
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#define USE_BETTER_ENUMS
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#include <RDGeneral/JSONHelpers.h>
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#include <RDGeneral/BoostStartInclude.h>
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#include <boost/property_tree/ptree.hpp>
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#include <boost/property_tree/json_parser.hpp>
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#include <RDGeneral/BoostEndInclude.h>
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#include "SmilesJSONParsers.h"
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namespace RDKit {
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void updateSmilesWriteParamsFromJSON(SmilesWriteParams ¶ms,
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const char *details_json) {
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if (details_json && strlen(details_json)) {
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boost::property_tree::ptree pt;
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std::istringstream ss;
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ss.str(details_json);
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boost::property_tree::read_json(ss, pt);
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params.doIsomericSmiles =
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pt.get("doIsomericSmiles", params.doIsomericSmiles);
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params.doKekule = pt.get("doKekule", params.doKekule);
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params.rootedAtAtom = pt.get("rootedAtAtom", params.rootedAtAtom);
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params.canonical = pt.get("canonical", params.canonical);
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params.allBondsExplicit =
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pt.get("allBondsExplicit", params.allBondsExplicit);
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params.allHsExplicit = pt.get("allHsExplicit", params.allHsExplicit);
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params.doRandom = pt.get("doRandom", params.doRandom);
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}
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}
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void updateSmilesWriteParamsFromJSON(SmilesWriteParams ¶ms,
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const std::string &details_json) {
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updateSmilesWriteParamsFromJSON(params, details_json.c_str());
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}
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void updateCXSmilesFieldsFromJSON(std::uint32_t &cxSmilesFields,
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unsigned int &restoreBondDirs,
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const char *details_json) {
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if (details_json && strlen(details_json)) {
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boost::property_tree::ptree pt;
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std::istringstream ss;
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ss.str(details_json);
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boost::property_tree::read_json(ss, pt);
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bool haveCXSmilesFields = false;
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auto cxSmilesFieldsFromJson =
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flagsFromJson<SmilesWrite::CXSmilesFields>(pt, &haveCXSmilesFields);
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if (haveCXSmilesFields) {
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cxSmilesFields = cxSmilesFieldsFromJson;
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}
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std::string restoreBondDirOption;
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restoreBondDirOption = pt.get("restoreBondDirOption", restoreBondDirOption);
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if (RestoreBondDirOption::_is_valid(restoreBondDirOption.c_str())) {
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restoreBondDirs =
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RestoreBondDirOption::_from_string(restoreBondDirOption.c_str());
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}
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}
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}
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void updateCXSmilesFieldsFromJSON(std::uint32_t &cxSmilesFields,
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unsigned int &restoreBondDirs,
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const std::string &details_json) {
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updateCXSmilesFieldsFromJSON(cxSmilesFields, restoreBondDirs,
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details_json.c_str());
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}
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} // end namespace RDKit
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