// // 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 "JSONParsers.h" #include #include #include #include #include #include #include #include namespace RDKit { namespace MinimalLib { void updatePropertyPickleOptionsFromJSON(unsigned int &propFlags, const char *details_json) { if (details_json && details_json[0]) { std::istringstream ss; boost::property_tree::ptree pt; ss.str(details_json); boost::property_tree::read_json(ss, pt); const auto nodeIt = pt.find("propertyFlags"); if (nodeIt != pt.not_found()) { propFlags = flagsFromJson(nodeIt->second); } } } void updateSanitizeFlagsFromJSON(unsigned int &sanitizeFlags, const char *details_json) { if (details_json && details_json[0]) { std::istringstream ss; boost::property_tree::ptree pt; ss.str(details_json); boost::property_tree::read_json(ss, pt); sanitizeFlags = flagsFromJson(pt); } } void updateRemoveHsParametersFromJSON(MolOps::RemoveHsParameters &ps, bool &sanitize, const char *details_json) { if (details_json && details_json[0]) { boost::property_tree::ptree pt; std::istringstream ss; ss.str(details_json); boost::property_tree::read_json(ss, pt); ps.removeDegreeZero = pt.get("removeDegreeZero", ps.removeDegreeZero); ps.removeHigherDegrees = pt.get("removeHigherDegrees", ps.removeHigherDegrees); ps.removeOnlyHNeighbors = pt.get("removeOnlyHNeighbors", ps.removeOnlyHNeighbors); ps.removeIsotopes = pt.get("removeIsotopes", ps.removeIsotopes); ps.removeAndTrackIsotopes = pt.get("removeAndTrackIsotopes", ps.removeAndTrackIsotopes); ps.removeDummyNeighbors = pt.get("removeDummyNeighbors", ps.removeDummyNeighbors); ps.removeDefiningBondStereo = pt.get("removeDefiningBondStereo", ps.removeDefiningBondStereo); ps.removeWithWedgedBond = pt.get("removeWithWedgedBond", ps.removeWithWedgedBond); ps.removeWithQuery = pt.get("removeWithQuery", ps.removeWithQuery); ps.removeMapped = pt.get("removeMapped", ps.removeMapped); ps.removeInSGroups = pt.get("removeInSGroups", ps.removeInSGroups); ps.showWarnings = pt.get("showWarnings", ps.showWarnings); ps.removeNonimplicit = pt.get("removeNonimplicit", ps.removeNonimplicit); ps.updateExplicitCount = pt.get("updateExplicitCount", ps.updateExplicitCount); ps.removeHydrides = pt.get("removeHydrides", ps.removeHydrides); ps.removeNontetrahedralNeighbors = pt.get("removeNontetrahedralNeighbors", ps.removeNontetrahedralNeighbors); sanitize = pt.get("sanitize", sanitize); } } void updatePNGMetadataParamsFromJSON(PNGMetadataParams ¶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.includePkl = pt.get("includePkl", params.includePkl); params.includeSmiles = pt.get("includeSmiles", params.includeSmiles); params.includeMol = pt.get("includeMol", params.includeMol); updatePropertyPickleOptionsFromJSON(params.propertyFlags, details_json); updateSmilesWriteParamsFromJSON(params.smilesWriteParams, details_json); unsigned int restoreBondDirs = params.restoreBondDirs; updateCXSmilesFieldsFromJSON(params.cxSmilesFlags, restoreBondDirs, details_json); params.restoreBondDirs = RestoreBondDirOption::_from_integral(restoreBondDirs); } } } // end namespace MinimalLib } // end namespace RDKit