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04901e7824
* move molzip to its own file * basics working * more testing * another test * minor * fix doxygen comment format * fix alignment with co-directional exit vectors; some modernization * JSON parsing python wrapper * response to review * response to review * explicitly test that the first frag does not move --------- Co-authored-by: = <=>
55 lines
1.8 KiB
C++
55 lines
1.8 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 "MolFragmenterJSONParser.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 parseMolzipParametersJSON(MolzipParams ¶ms, const char *details_json) {
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if (!details_json || !strlen(details_json)) {
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return;
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}
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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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std::string label;
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label = pt.get<std::string>("Label", label);
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if (MolzipLabel::_is_valid(label.c_str())) {
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params.label = MolzipLabel::_from_string(label.c_str());
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}
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auto atomSymbolsIt = pt.find("AtomSymbols");
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if (atomSymbolsIt != pt.not_found()) {
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const auto &jsonVect = atomSymbolsIt->second;
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params.atomSymbols.resize(jsonVect.size());
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std::transform(
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jsonVect.begin(), jsonVect.end(), params.atomSymbols.begin(),
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[](const auto &atomSymbolNode) {
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return atomSymbolNode.second.template get_value<std::string>();
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});
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}
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params.atomProperty =
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pt.get<std::string>("AtomProperty", params.atomProperty);
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params.enforceValenceRules =
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pt.get<bool>("EnforceValenceRules", params.enforceValenceRules);
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params.generateCoordinates =
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pt.get<bool>("GenerateCoordinates", params.generateCoordinates);
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params.alignCoordinates =
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pt.get<bool>("AlignCoordinates", params.alignCoordinates);
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}
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} // end namespace RDKit
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