1151 Commits

Author	SHA1	Message	Date
Greg Landrum	695ce7de2c	fix some depictor cases; make testing a bit smarter	2012-07-02 09:47:45 +00:00
Greg Landrum	11c42cf1b2	fix an oversight: add getHashedMorganFingerprint	2012-07-02 07:03:55 +00:00
Greg Landrum	b0f60f2efe	turn off debug printing	2012-07-02 04:01:27 +00:00
Greg Landrum	8690fb99b9	add a test for issue 3526831 (already fixed)	2012-07-02 03:16:15 +00:00
Greg Landrum	ebfe1b1ec8	add a test for issue 3528556 (already fixed)	2012-07-02 03:12:56 +00:00
Greg Landrum	2e5b33e2fd	fix and test issue 3537675	2012-07-02 03:07:02 +00:00
Greg Landrum	1d68da1de2	reintegrate molfragment branch	2012-06-30 05:27:14 +00:00
Greg Landrum	f5f3225b2e	turn the big-molecule test back on	2012-06-30 04:50:09 +00:00
Greg Landrum	e64b035f16	update java tests	2012-06-29 03:55:18 +00:00
Greg Landrum	75df98e221	sync with trunk	2012-06-29 03:41:00 +00:00
Greg Landrum	f2d9755a65	at this point all tests pass	2012-06-29 03:40:28 +00:00
Greg Landrum	55ae9a6e26	start fixing some tests (note: this is not done)	2012-06-29 02:42:27 +00:00
Greg Landrum	2785c7a251	update expected canonical smiles	2012-06-28 11:21:45 +00:00
Greg Landrum	6157345dde	this version passes the ZINC natural-products torture test	2012-06-28 06:45:42 +00:00
Greg Landrum	0f3b84cd28	backup commit; we are not quite there yet	2012-06-26 06:15:08 +00:00
Greg Landrum	028d6fd08e	add some more isotopic mass testing	2012-06-21 02:46:26 +00:00
Greg Landrum	94bde5acc9	fix exact mass calculation	2012-06-21 02:22:14 +00:00
Greg Landrum	79740d64a5	fix some leaks in the java wrapper; a more systematic analysis needs to be done here	2012-06-20 03:30:37 +00:00
Greg Landrum	ee43d3e8f8	another step forward	2012-06-13 05:20:39 +00:00
Greg Landrum	a3dc23c43c	more canonicalization improvements ... there are still some problems with double bonds	2012-06-11 03:21:30 +00:00
Greg Landrum	fde0d0543e	canonicalization optimization: stop using setProp so much	2012-06-06 04:36:22 +00:00
Greg Landrum	6e6525406a	working with postgresql v8.4	2012-06-01 03:16:09 +00:00
Greg Landrum	1c3307a536	cartridge changes to fix issue 3531232	2012-06-01 02:20:48 +00:00
Greg Landrum	aa40419d39	work around an order-dependence thing in the cartridge tests	2012-05-31 05:44:43 +00:00
Greg Landrum	1830280f07	another attempt at an endian fix	2012-05-28 16:12:35 +00:00
Greg Landrum	c064c170a9	another attempt at an endian fix	2012-05-28 14:53:23 +00:00
Greg Landrum	8efd65111a	allow molblock generation to work even if rings have not be found	2012-05-24 15:02:31 +00:00
Greg Landrum	9d039aaaf5	make the "not initialized" error message moderately more informative	2012-05-24 05:56:08 +00:00
Greg Landrum	086cbd769c	fix a bug in MolFragmentToSmiles() without canonicalization	2012-05-23 04:37:03 +00:00
Greg Landrum	a4304f95ab	an attempt to resolve the problem with serialization and endian-ness	2012-05-21 04:18:51 +00:00
Greg Landrum	d2d51b4ea4	cleanup deserialization a bit	2012-05-21 03:10:42 +00:00
Greg Landrum	43dc95bfea	fix issue 3528136	2012-05-20 08:54:08 +00:00
Greg Landrum	efc76f5bd5	clean up an uninitialized variable that was causing problems on the mac	2012-05-20 06:11:48 +00:00
Greg Landrum	700d60c94d	left out some tests	2012-05-19 04:34:45 +00:00
Greg Landrum	c293dc23da	initial version of MolFragmentToSmiles	2012-05-19 03:50:31 +00:00
Greg Landrum	7495b6248f	cleanup + tests for issue 3526815	2012-05-18 09:09:04 +00:00
Greg Landrum	cfc14230e1	fix issues 3525799 and 3526810 ... this changes some canonical SMILES and removes support for "[Xa]" dummy atoms in SMILES	2012-05-18 05:56:45 +00:00
Greg Landrum	a39187a528	fix and test issue 3526814	2012-05-16 05:29:34 +00:00
Greg Landrum	9b0cd35e56	fix issue 3527061	2012-05-16 03:36:41 +00:00
Greg Landrum	461353b299	remove a test that is not being used	2012-05-15 08:26:45 +00:00
Greg Landrum	807a410903	additional testing for issue 3525673	2012-05-12 05:39:33 +00:00
Greg Landrum	e16b345d8b	fix and test issue 3525673	2012-05-12 05:31:54 +00:00
Greg Landrum	e77cfcf336	fix and test issue 3525776	2012-05-11 13:02:07 +00:00
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