26 Commits

Author	SHA1	Message	Date
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	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	86b9e6b089	Fixes #72	2013-08-25 06:36:10 +02:00
Greg Landrum	f98053faaf	add chem transforms test	2013-04-17 03:52:26 +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	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	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	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	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	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	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	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