mirror of
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f66ad7e7c1
* - moved SMILES and RGroupDecomp JSON parsers to their own translation units - added missing DLL export decorators that had been previously forgotten - changed the signatures of MolToCXSmiles and updateCXSmilesFieldsFromJSON to replace enum parameters with the underlying types - updated ReleaseNotes.md * make sure cxSmilesFields is only updated if the JSON string contains keys belonging to the CXSmilesFields enum * added missing copyright notices --------- Co-authored-by: ptosco <paolo.tosco@novartis.com>
90 lines
3.5 KiB
C++
90 lines
3.5 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 "RGroupDecompJSONParsers.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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namespace RDKit {
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void updateRGroupDecompositionParametersFromJSON(
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RGroupDecompositionParameters ¶ms, const std::string &details_json) {
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updateRGroupDecompositionParametersFromJSON(params, details_json.c_str());
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}
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void updateRGroupDecompositionParametersFromJSON(
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RGroupDecompositionParameters ¶ms, const char *details_json) {
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if (details_json && strlen(details_json)) {
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std::istringstream ss;
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boost::property_tree::ptree pt;
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ss.str(details_json);
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boost::property_tree::read_json(ss, pt);
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std::string labels;
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labels = pt.get<std::string>("labels", labels);
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if (RGroupLabels::_is_valid(labels.c_str())) {
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params.labels = RGroupLabels::_from_string(labels.c_str());
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}
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std::string matchingStrategy;
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matchingStrategy =
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pt.get<std::string>("matchingStrategy", matchingStrategy);
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if (RGroupMatching::_is_valid(matchingStrategy.c_str())) {
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params.matchingStrategy =
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RGroupMatching::_from_string(matchingStrategy.c_str());
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}
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std::string scoreMethod;
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scoreMethod = pt.get<std::string>("scoreMethod", scoreMethod);
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if (RGroupScore::_is_valid(scoreMethod.c_str())) {
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params.scoreMethod = RGroupScore::_from_string(scoreMethod.c_str());
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}
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std::string rgroupLabelling;
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rgroupLabelling = pt.get<std::string>("rgroupLabelling", rgroupLabelling);
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if (RGroupLabelling::_is_valid(rgroupLabelling.c_str())) {
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params.rgroupLabelling =
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RGroupLabelling::_from_string(rgroupLabelling.c_str());
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}
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std::string alignment;
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alignment = pt.get<std::string>("alignment", alignment);
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if (RGroupCoreAlignment::_is_valid(alignment.c_str())) {
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params.alignment = RGroupCoreAlignment::_from_string(alignment.c_str());
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}
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params.chunkSize = pt.get<unsigned int>("chunkSize", params.chunkSize);
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params.onlyMatchAtRGroups =
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pt.get<bool>("onlyMatchAtRGroups", params.onlyMatchAtRGroups);
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params.removeAllHydrogenRGroups = pt.get<bool>(
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"removeAllHydrogenRGroups", params.removeAllHydrogenRGroups);
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params.removeAllHydrogenRGroupsAndLabels =
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pt.get<bool>("removeAllHydrogenRGroupsAndLabels",
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params.removeAllHydrogenRGroupsAndLabels);
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params.removeHydrogensPostMatch = pt.get<bool>(
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"removeHydrogensPostMatch", params.removeHydrogensPostMatch);
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params.allowNonTerminalRGroups =
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pt.get<bool>("allowNonTerminalRGroups", params.allowNonTerminalRGroups);
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params.allowMultipleRGroupsOnUnlabelled =
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pt.get<bool>("allowMultipleRGroupsOnUnlabelled",
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params.allowMultipleRGroupsOnUnlabelled);
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params.doTautomers = pt.get<bool>("doTautomers", params.doTautomers);
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params.doEnumeration = pt.get<bool>("doEnumeration", params.doEnumeration);
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params.includeTargetMolInResults = pt.get<bool>(
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"includeTargetMolInResults", params.includeTargetMolInResults);
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params.timeout = pt.get<double>("timeout", params.timeout);
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}
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}
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} // end namespace RDKit
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