13 Commits

Author	SHA1	Message	Date
Rody Arantes	6f58d21f29	Add MolFromInchiAndAuxInfo to restore original atom order from AuxInfo (#9158) ... * Add MolFromInchiAndAuxInfo to restore original atom order from AuxInfo Add a new function that reconstructs molecules from InChI + AuxInfo strings, restoring the original atom ordering and 2D/3D coordinates from the /N: and /rC: AuxInfo layers. Includes comprehensive tests for round-tripping, stereo preservation, coordinate restoration, edge cases, and multi-fragment molecules. Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com> * Update rdkit/Chem/UnitTestInchi.py Co-authored-by: Greg Landrum <greg.landrum@gmail.com> --------- Co-authored-by: Claude Opus 4.6 <noreply@anthropic.com> Co-authored-by: Greg Landrum <greg.landrum@gmail.com>	2026-03-13 06:10:56 +01:00
Greg Landrum	7467fe005f	Fixes #8508 (#8514) ... * Fixes #8508 * suggestion from review * Update inchi.cpp	2025-05-11 05:10:18 +02:00
Ric	880a8e5725	Reformat Python code for 2023.03 release (#6294) ... * run yapf * run isort --------- Co-authored-by: Greg Landrum <greg.landrum@gmail.com>	2023-04-28 06:53:56 +02:00
Greg Landrum	bebf0c9002	Allow converting mol blocks directly to InChI (#2262) ... * basics of enabling molblock -> InChI * first pass at python wrapper * test that options work	2019-02-13 09:43:02 -05:00
Greg Landrum	650ad9e4f3	Add MolToInchiKey function() (#1784)	2018-03-23 15:54:06 -04:00
gedeck	e9af48ffd7	Issue1071/yapf (#1078) ... * Issue #1071: add yapf configuration file * yapf formatting of Code directory * yapf formatting of Contrib directory * yapf formatting of Data directory * yapf formatting of Docs directory * yapf formatting of External directory * yapf formatting of Projects directory * yapf formatting of Regress directory * yapf formatting of Scripts directory * yapf formatting of Web directory * yapf formatting of rdkit directory	2016-09-23 04:58:46 +02:00
Greg Landrum	140183fec3	tell the InChI code not to generate aux info when it is definitely not being used	2014-10-23 06:30:24 +02:00
Greg Landrum	5a7fce42d3	all tests passing on python3	2014-07-12 16:59:32 +02:00
Riccardo Vianello	3358ec5925	initial set of changes introducing python3 support	2014-06-17 18:26:41 +02:00
Greg Landrum	0d5fc6c392	Fixes #44	2013-06-06 05:53:08 +02:00
Greg Landrum	1f38089eac	fix github issue 21	2013-04-25 04:21:16 +00:00
Eddie Cao	781aef1a42	cmake fix to allow afterthought addition of InChI support. license text update	2011-06-17 19:21:07 +00:00
Eddie Cao	0a426db9d8	make InChI support optional	2011-06-16 19:31:48 +00:00