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a6b26253ff
* do not use new on loggers * del pointers in testDistGeom * Update Dict hasNonPOD status on bulk update * delete new Dicts in memtest1.cpp * fixes in MolSuppliers and testFMCS * PeriodicTable singleton as unique_ptr * fix EEM_arrays leak * fix leaks in testPBF * fix ParamCollection leak in test UFF * fix leaks in MMFF * clear prop dict before read in in pickler * fix leaks in testFreeSASA * fix leaks in test3D * modernize Dict.h & SmilesParse.cpp * fix leaks in testQuery * fix leaks in testCrystalFF * fix leaks in cxsmilesTest * fix leaks in Catalog & mol cat test * fix leaks in ShapeUtils & tests * fix leaks in testSubgraphs1 * fix leaks testFingerprintGenerators * fix leaks in Catalog/FilterCatalog * fix leaks in graphmolqueryTest * these changes reduce bison parse leaks * fixed leaks in testChirality.cpp * fix leaks + 2 tests in testMolWriter * fix 4m leaks in substructLibraryTest * small improvements to molTautomerTest; still leaks * fix leaks in testRGroupDecomp * fix leaks in test; parser still leaks * fix leaks in itertest * fix 4m leaks in testDepictor * fixes in smatest; still leaking due to parser * fixes in testSLNParse; still leaking due to parser * flex/bison: always add atoms with ownership; smarts error cleanup * fix leaks in testReaction * fix leaks in testSubstructMatch * fix leaks in resMolSupplierTest * fix leaks in testChemTransforms + bug in ChemTransforms * fix leaks in testPickler * fix leaks in testMolTransform * fix leaks in testFragCatalog * fix leak in testSLNParse. Still leaks due to Smiles * fixed most leaks in testMolSupplier * pre bison fix * fix some atom & bond parse problems; others still fail * bison smiles & smarts, atoms & bonds more or less fixed * fix leaks in molopstest.cpp * fix leaks in testFingerprints, MACCS.cpp & AtomPairs.cpp * fix leaks in moldraw2Dtest1 * fix leaks in testDescriptors * fix leaks in testInchi * fix leaks in testUFFForceFieldHelpers * fix leaks in hanoiTest & new_canon.h * fix leaks in testMMFFForceField * fix leaks in graphmolTest1 * fix leaks in testMMFFForceFieldHelpers * fix leaks in testDistGeomHelpers * fix leaks in testMolAlign * initialize occupancy & temp facto with default values * fix leak in TautomerTransform * updated suppressions * fix testStructChecker * fix logging & py tests * fix TautomerTransform class/struct issue * remove misplaced delete in testSLNParse * deinit in testAvalonLib1 * fix Avalon-triggered(?) bug in StructChecker/Pattern.cpp * fix random testMolWriter/Supplier fails - diversify output file names to avoid clashing. - unify Writers close/destruct behavior. - flushing/closing in tests. * use reset in FFs Params.cpp * comments on testMMFFForceField * unrequired 'if's added to mol suppliers * correct cast in FilterCatalog.h * use unique_ptr in MACCS Patterns * remove unrequred if in new_canon * update & move suppressions