10 Commits

Author	SHA1	Message	Date
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