4 Commits

Author	SHA1	Message	Date
Brian Kelley	2b99ee477c	Allow fragments to be grouped in cdxml (#7529) ... * Allow fragments to be groups in CDXML * Add support for grouped reactants * run clang-format * Change github issue to 7528 * Add documents to the code * response to review, check grouped reactants in cdxml against rxn file * Remove unused code * Add missing file --------- Co-authored-by: Brian Kelley <bkelley@relaytx.com>	2024-06-23 07:02:19 +02:00
Greg Landrum	3f1a4b1d6a	support sanitization of reaction product templates (#7095) ... * support sanitization of reaction products as well enable that by default for CDXML remove a deprecated usage from the CDXML reaction parser * retrigger checks	2024-01-31 17:16:38 +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