5 Commits

Author	SHA1	Message	Date
Greg Landrum	58b79c6f8e	BondDir not cleared from bonds that aren't stereoactive (#6162) ... * backup * update .gitignore * passes tests * all tests now pass * update release notes * cleanup * changes in response to review	2023-03-07 15:15:11 +01:00
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	6d10f90a8b	Add wavy stereo bond support to cdxml (#5755) ... * Add wavy stereo bonds * Add wavy single bonds * Single bonds have bond stereo stripped Co-authored-by: Brian Kelley <bkelley@relaytx.com>	2022-11-17 04:58:46 +01:00
Greg Landrum	1f4584b2ca	run clang_format (#5676)	2022-11-01 04:14:26 +01:00
Brian Kelley	d1985caaa7	cdxml parser (#5273)	2022-09-28 05:49:27 +02:00