4 Commits

Author	SHA1	Message	Date
Greg Landrum	3aab2653cd	Fixes #9068: raise a ValueError when trying to set properties with empty names (#9085) ... * Fixes #9068 * fix a problem with empty labels in s-group parsing * fix empty column names in smiles suppliers * add the check to setPODVal() --------- Co-authored-by: = <=>	2026-02-09 05:58:25 +01:00
Greg Landrum	15751b3651	Add multi-threaded versions of some MolStandardize operations (#6909) ... * initial addition of MT support to MolStandardize * do the other inplace functions * add mt ops to python wrappers including tests * release the GIL * remove exploratory code added during dev * make normalizer thread safe * refactor some repeated code	2023-11-24 18:36:17 -05:00
Greg Landrum	2957ab4576	switch to catch2 v3 (#6898) ... * switch to catch2 v3 Fixes #6894 * fix a couple of problems noticed in the CI builds * more warning cleanup * changes in response to review	2023-11-15 06:45:42 +01:00
Greg Landrum	555ab6f1fe	Start adding move constructors and move-assignment operators (#4909) ... * some initial work... Still some real questions here about what should be done with dp_mol data members * add some tests for move semantics of Dict and Props remove extraneous clear() * more in-depth testing of the molecule results * test refactoring * improve the molecule move test * fix some leaks found by valgrind the new tests are now all clean in valgrind * additional classes QueryAtom, QueryBond, RingInfo, Conformer * get swig working again. Not sure why this is necessary, but SWIG is a mysterious beast * fixes in response to review * updates in response to review	2022-02-09 14:20:49 +01:00