755 Commits

Author	SHA1	Message	Date
Greg Landrum	8ffcfd7149	fix and test issue 35525671	2012-05-11 07:13:45 +00:00
Greg Landrum	f2bc7f77d2	fix and test issue 3525669	2012-05-11 06:42:08 +00:00
Greg Landrum	54f861e5ee	fix and test issue 3525668	2012-05-11 06:36:08 +00:00
Greg Landrum	0085012701	fix and test issue 3525076	2012-05-10 05:35:20 +00:00
Greg Landrum	4536db1630	document the known remaining failure point	2012-05-09 14:54:27 +00:00
Greg Landrum	4b40a7d3f4	a bit more robustification around issue 3525000b	2012-05-09 13:41:22 +00:00
Greg Landrum	03ecdbc1cc	fix and test issue 3525000	2012-05-09 13:13:46 +00:00
Greg Landrum	103c427f3f	fix and test issue 3524984	2012-05-09 04:20:24 +00:00
Greg Landrum	bbde03e9d6	fix and test issue 3524949	2012-05-09 03:19:30 +00:00
Greg Landrum	b925c55d39	sync with trunk	2012-04-25 03:17:30 +00:00
Greg Landrum	b327ab5b23	get this building with MSVC++	2012-04-25 03:11:07 +00:00
Greg Landrum	df1120dd3e	cleanup	2012-04-25 02:45:52 +00:00
Greg Landrum	2059342025	sync with trunk	2012-04-21 06:07:54 +00:00
Greg Landrum	6e2508972c	all tests passing	2012-04-21 05:37:34 +00:00
Greg Landrum	e7d25d7973	tests passing except reactions	2012-04-21 04:40:55 +00:00
Greg Landrum	45a0d50278	add (optional) ids to ChemicalFeatures; contributed by JP Ebejer	2012-04-21 03:41:53 +00:00
Greg Landrum	162662186d	not working yet	2012-04-19 06:15:40 +00:00
Greg Landrum	de2126b641	optimization work	2012-04-15 06:19:22 +00:00
Greg Landrum	7085d82463	remove x bit	2012-04-14 04:01:08 +00:00
Greg Landrum	d895c2108a	the problem was actually on 32bit machines, not windows... update for that	2012-04-12 06:28:09 +00:00
Greg Landrum	40ecb362c1	get that working again on linux	2012-04-12 04:46:00 +00:00
Greg Landrum	6229f639a5	clean up some debugging printing; get the handling of the sanitization options more robust on windows; this needs testing back on mac and linux	2012-04-12 04:23:41 +00:00
Greg Landrum	c6aefe9912	fix and test issue 3514824	2012-04-10 04:14:52 +00:00
Greg Landrum	1c95a978dd	fix a typo	2012-04-06 05:42:53 +00:00
Greg Landrum	8fac91de36	very minor optimization in the smiles parser; ... support allBondsExplicit argument in Bond.GetSmarts() from python	2012-03-28 07:06:44 +00:00
Greg Landrum	5d48f52545	a quick optimization of the stereochemistry code ... (thanks to Roger Sayle for the suggestion	2012-03-27 10:27:18 +00:00
Greg Landrum	3520c441cb	add allBondsExplicit argument for SMILES writing	2012-03-26 03:12:37 +00:00
Greg Landrum	f3d06ac331	refactor a bit to make this more logical	2012-03-26 03:08:02 +00:00
Greg Landrum	2bb34056dd	first pass at adding support for atom invariants in the rdkit, atom-pairs, and topological torsions fingerprints	2012-03-25 12:58:42 +00:00
Greg Landrum	d380027514	fix and test for issue 3510149	2012-03-23 04:47:22 +00:00
Greg Landrum	c3cdfb1cf1	cleanup	2012-03-22 04:18:25 +00:00
Greg Landrum	5c67981213	cleanup	2012-03-22 04:17:47 +00:00
Greg Landrum	f59e7b52a3	fix a dumb typo	2012-03-12 07:07:55 +00:00
Greg Landrum	4eb687b615	sync with trunk	2012-03-11 12:53:33 +00:00
Greg Landrum	412db87f98	get "make clean" working a bit better	2012-03-06 04:36:59 +00:00
Greg Landrum	d9949b6765	fixes and tests for sf.net issues 3496759, 3496799, and 3496800	2012-03-04 15:37:50 +00:00
Greg Landrum	bd0e29fe21	merge in latest trunk	2012-03-03 07:24:09 +00:00
Greg Landrum	e38ef02346	initial pass at changing atom-atom matching behavior; ... fix for issue 3495370	2012-03-02 07:20:16 +00:00
Greg Landrum	f213ed3d5d	change the error reporting for smiles and smarts a bit ... fix issue 3495296	2012-03-01 09:49:40 +00:00
Greg Landrum	617151e8c5	fix sf.net issue 3495619	2012-02-29 11:27:22 +00:00
Greg Landrum	bb4acb5495	merge with the trunk rev1977	2012-02-26 19:19:16 +00:00
Greg Landrum	35a01ad00c	doc updates	2012-02-26 18:53:19 +00:00
Greg Landrum	7ba9571e3c	further refinements	2012-02-26 08:47:14 +00:00
Greg Landrum	f88d49bd31	cleanup and documentation	2012-02-26 06:07:21 +00:00
Greg Landrum	ac579f50e2	cleanup and documentation	2012-02-26 05:57:24 +00:00
Greg Landrum	d00ee0825d	another update	2012-02-25 16:27:54 +00:00
Greg Landrum	6dcbdb246b	at this point I think all descriptors and fingerprints work	2012-02-25 07:14:29 +00:00
Greg Landrum	a9e2447b28	another checkpoint; this seems to be working for the lipinksi and crippen descriptors	2012-02-25 05:38:09 +00:00
Greg Landrum	479bacecb3	initial pass here; note that this is really note done and that some files are temporary	2012-02-25 03:54:19 +00:00
Greg Landrum	813f4863ed	fix and test Issue 3480481	2012-02-18 05:34:34 +00:00