7 Commits

Author	SHA1	Message	Date
Greg Landrum	a57060225f	Fixes #6479 (#6482) ... * make sure we don't try to access an SG which no longer exists * Fixes #6479 updates a bunch of tests to support this * test ring stereo too * update expected results from the tests	2023-07-13 19:29:06 +02:00
Greg Landrum	a8c8e9a8e1	Add canonicalization of stereo groups (enhanced stereo) (#6051) ... * add function to canonicalize enhanced stereo representations * use enhanced stereo in canonicalization * Fixes #6045 enables the doc tests for EnumerateStereoisomers.py Re-enables the BRICS tests * some things work... tests need to be updated * c++ and python tests pass * update expected psql results * run the canonicalization on SMILES generation; c++ and python tests pass * cartridge and java tests pass * update doctests	2023-02-08 04:21:51 +01:00
Brian Kelley	d1985caaa7	cdxml parser (#5273)	2022-09-28 05:49:27 +02:00
Kevin Burk	7bd9f7b434	Remove extra newline from Kekulize error message. (#5022) ... * Remove extra newline from Kekulize error message. * Fix test for exception message.	2022-02-22 04:48:14 +01:00
Steve Roughley	b1fd950eb2	Added getMessage method to exceptions (#3700) ... * Added getMessage method to exceptions * Added test cases to WrapperTests.java * Corrected typo in test case * Corrected test case error	2021-01-14 06:53:37 +01:00
Paolo Tosco	ffa524c87b	- added SWIG Java wrappers for ResonanceMolSupplier and ... getResonanceSubstructMatches() - added a few tests	2015-11-02 22:45:41 +00:00
Greg Landrum	c7ef21088b	add initial version of new swig wrappers	2011-04-07 05:22:00 +00:00