45 Commits

Author	SHA1	Message	Date
Greg Landrum	deabce8146	sync with master	2013-11-12 04:32:03 +01:00
Greg Landrum	4bc59b863f	aded swig output dir	2013-11-03 13:05:51 +01:00
Greg Landrum	7c4ead6d10	small changes in java wrappers	2013-10-23 08:09:18 +02:00
Greg Landrum	cdd096a616	fix a bad test filename	2013-10-18 01:31:46 -07:00
Greg Landrum	0639f0c3d4	Merge branch 'PDB_29September2013'	2013-10-16 05:35:12 +02:00
Greg Landrum	d5fac5501b	add basic support for O3A to Java wrapper	2013-10-12 16:54:49 +02:00
Greg Landrum	40908a43da	mmff into SWIG wrapper. first tests ... note: these changes remove some direct ff-manipulation functionality that was present previously	2013-10-12 16:24:18 +02:00
Greg Landrum	21393521a3	first java wrappers of pdb stuff	2013-10-11 18:06:09 +02:00
Greg Landrum	0b83ef0097	get java tests working	2013-09-24 07:55:11 -04:00
Greg Landrum	88a4b03b20	get swig wrapper building again	2013-09-19 02:01:29 +02:00
Greg Landrum	9fcaa2ae42	all pass except InChI test in rdkit.Chem	2013-08-25 11:01:32 +02:00
Greg Landrum	ac4c83deef	get java tests working	2013-08-25 10:55:26 +02:00
Greg Landrum	86b9e6b089	Fixes #72	2013-08-25 06:36:10 +02:00
Greg Landrum	5369d1ffc9	fix builds of SWIG wrappers	2013-06-01 18:09:47 +02:00
Greg Landrum	f98053faaf	add chem transforms test	2013-04-17 03:52:26 +00:00
Greg Landrum	56de45a9e3	add and test support for BRICS in the cartridge	2013-04-15 15:04:03 +00:00
Greg Landrum	92739e6882	add Java wrapper support for MACCS keys	2013-02-09 16:55:59 +00:00
Greg Landrum	1798d82986	support the connectivity descriptors in the java wrapper	2013-01-10 03:47:37 +00:00
Greg Landrum	483383c4a2	support the connectivity descriptors in the java wrapper	2013-01-10 03:44:32 +00:00
Greg Landrum	14314b01ad	add cmake configure variable to make multi-threaded stuff optional	2012-12-17 04:07:20 +00:00
Greg Landrum	7f295847f1	add another test	2012-12-14 07:55:01 +00:00
Greg Landrum	f14e02e831	add a bit more detailed avalon fingerprinter test	2012-12-14 07:28:34 +00:00
Greg Landrum	dafff3bcaf	stop including our own std_vector.i, instead just extend the one provided with swig; duplicate the std_list file into the csharp wrapper in case it ends up needing to be different	2012-11-21 16:11:16 +00:00
Greg Landrum	f8c1999207	update build system to work with boost v1.51	2012-10-26 03:48:04 +00:00
Greg Landrum	b96cff10e8	fix and test sf.net issue 254	2012-09-23 10:13:46 +00:00
Greg Landrum	14e396c26d	refactoring the SMILES parser to make it more efficient ... NOTE: this changes the ordering of bonds in molecules with branches.	2012-08-28 04:01:49 +00:00
Greg Landrum	3a3b582d28	clean up + add support for D and T in molecular formula	2012-07-27 06:16:45 +00:00
Greg Landrum	e64b035f16	update java tests	2012-06-29 03:55:18 +00:00
Greg Landrum	03ecdbc1cc	fix and test issue 3525000	2012-05-09 13:13:46 +00:00
Greg Landrum	bbde03e9d6	fix and test issue 3524949	2012-05-09 03:19:30 +00:00
Greg Landrum	1b26ee2f87	at this point all tests pass	2012-04-21 06:01:14 +00:00
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	b205d287da	more windows building fixes	2012-02-25 10:38:14 +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	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	acbc80ef73	sync with trunk. add inchi support to java wrapper.	2011-06-29 04:42:05 +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	c7ef21088b	add initial version of new swig wrappers	2011-04-07 05:22:00 +00:00