377 Commits

Author	SHA1	Message	Date
Greg Landrum	bb4acb5495	merge with the trunk rev1977	2012-02-26 19:19:16 +00:00
Greg Landrum	3e86211806	another test	2012-02-26 10:17:07 +00:00
Greg Landrum	aeaf84e4cb	work on getting the stuff in java	2012-02-26 10:05:44 +00:00
Greg Landrum	ea026fb071	bring a change over from the trunk	2012-02-25 10:39:05 +00:00
Greg Landrum	b205d287da	more windows building fixes	2012-02-25 10:38:14 +00:00
Greg Landrum	42fb8e4cb2	get the depiction stuff also working	2012-02-25 09:57:03 +00:00
Greg Landrum	be7b811993	support seeding the picker	2012-02-05 11:38:31 +00:00
Greg Landrum	c63f015b24	support explaining morgan bits more easily	2012-01-19 08:45:18 +00:00
Greg Landrum	43c0695661	fix a core leak in the java wrappers	2012-01-14 15:46:48 +00:00
Greg Landrum	8a4b466565	get windows build working	2012-01-04 05:12:19 +00:00
Greg Landrum	29312e73e1	minor updates	2012-01-03 07:50:53 +00:00
Greg Landrum	92a17d9f98	get the dependencies for the swig wrappers right too	2011-12-28 07:25:57 +00:00
Greg Landrum	2575bfbfb6	initial addition of avalontoolkit support	2011-12-23 06:17:39 +00:00
Greg Landrum	5e49aacd06	fix and test issue 3434271	2011-11-07 05:08:35 +00:00
Greg Landrum	c6f08a7522	add support for a diversity picker to java wrapper	2011-10-08 12:59:40 +00:00
Greg Landrum	db63eca04c	work to get the inchi code working with a pre-installed inchi library	2011-07-09 06:21:08 +00:00
Greg Landrum	c757ea64b6	add support for replacements in smiles and smarts. ... remove SmilesToMol and SmartsToMol from RDKFuncs (they leaked) remove useless wrapper file (SmilesParseOps.i).	2011-07-07 05:45:31 +00:00
Greg Landrum	e2d9ed51b3	add svn props	2011-07-01 04:43:39 +00:00
Greg Landrum	acbc80ef73	sync with trunk. add inchi support to java wrapper.	2011-06-29 04:42:05 +00:00
Greg Landrum	762d4f42ac	update now that orientation is in the drawing stream	2011-06-20 03:01:34 +00:00
Greg Landrum	39dd461924	remove	2011-04-28 05:21:19 +00:00
Greg Landrum	37c342046a	add isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java	2011-04-18 10:11:09 +00:00
Greg Landrum	0d160c48f8	additional functionality required by the knime nodes	2011-04-12 10:09:41 +00:00
Greg Landrum	800a4c2149	additional functionality required by the knime nodes	2011-04-12 10:07:52 +00:00
Greg Landrum	9ebc0a67d3	add	2011-04-08 02:48:25 +00:00
Greg Landrum	7e3c70f71a	missed some files on the commit	2011-04-08 02:46:35 +00:00
Greg Landrum	c7ef21088b	add initial version of new swig wrappers	2011-04-07 05:22:00 +00:00