mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
da08e8d954
* 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++
//
|
|
// 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);
|
|
params.alignCoordinates =
|
|
pt.get<bool>("AlignCoordinates", params.alignCoordinates);
|
|
}
|
|
|
|
} // end namespace RDKit
|