2 Commits

Author	SHA1	Message	Date
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	e944b8e9cb	Add support for generalized substructure searching (#6443) ... * bring over XQMol.h * bring XQMol over for a separate PR * backup... need to move these files * refactor * substruct * oops * testing basics * basic tests * more test * more testing * add empty() method to MolBundle * easy creation of ExtendedQueryMols * SRU test * reorg * the MolEnumerator should clear out residual reaction properties * support to/from JSON * cleanup * first past at python wrappers put the new code in a namespace * less stupid names more tests * undo some unnecessary changes * remove compiler warning * release GIL during hasSubstructMatch too * support adjustQueryProperties * support toggling which operations apply Fix the tautomer tests to include a molecule which actually requires the tautomer matching	2023-06-22 10:54:35 +02:00