5 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	594c58f86c	make the catch tests build faster (#5284) ... * reorg the catch tests the goal here is to make the builds faster * make that easier	2022-05-17 04:39:33 +02:00
Greg Landrum	e970148830	Allow applying single-reactant/single-product reactions in place (#4511) ... * minor preparatory refactor * add test * add reaction literals * tests for the new literals * add runReactant first steps to making things work * remove works * backup * all current tests passing except bond-order changes some atom-property copying fixed * bond changes now work * handle atomic stereo * some cleanup and more tests * docs * not-working * add KekulizeIfPossible() * return a value from KekulizeIfPossible * Revert "not-working" This reverts commit 2ebd8a5519. * add in-place reactions to python wrapper * simplify deprotection wrapper code * support in-place deprotection * changes in response to review * forgotten change	2021-09-26 14:35:23 -04:00
Greg Landrum	df72c241c5	Improve test coverage and some bug fixes (#4536) ... * test getIdOfEntryWithBitId() * remove unused functions * improve bv tests in python wrapper * more UniformGrid tests * improve deprotect coverage * improve abbreviations coverage * add operator!= to DeprotectData * more testing for adjustQueryProperties * fix a copy-paste bug * copy-paste bug * more testing * more testing * more testing * fix an edge case bug in getValenceContrib * more bond tests * add operator!= to StereoInfo tests StereoInfo::operator== * make some internal functions testable * more testing * minor code cleanup * fix some bad caching behavior in getDistanceMat() and get3DDistanceMat() testing * test FixeMolSizeMolBundle() copy ctor * deprecate BalabanJ * more testing * testing * mods to get things working for windows DLL builds (don't bother running some of the tests there) * fix a typo	2021-09-26 07:45:06 +02:00
Brian Kelley	202c863302	[WIP] Deprotection Library (#3294) ... * Add deprotection library * Add copyrights * Add dll exports * Fix doc strings, use std::shared_ptr * Changes for Review * clang-format * Fix seg fault and compile issues * Fix namespace issue * Add examples to datastructure and use them for testing * Make the test actually compile and run * Remove greek character	2020-09-11 05:35:36 +02:00