34 Commits

Author	SHA1	Message	Date
Greg Landrum	6fa65fbc68	move the _VSA descriptors into C++	2011-03-21 05:02:12 +00:00
Greg Landrum	4e27c74652	test TPSA	2011-03-16 06:40:58 +00:00
Greg Landrum	3510396ad0	expose and test descriptor calculators.	2011-03-16 06:33:04 +00:00
Greg Landrum	9fe5a57aec	support MolSuppliers and ROMol.{set,get}Prop	2011-02-26 05:53:03 +00:00
Greg Landrum	f7165fac1a	minor wrapper cleanups	2011-02-24 07:34:26 +00:00
Greg Landrum	ae19a9d54b	add bitvect morgan fps; rename morgan fp functions	2011-02-24 04:23:51 +00:00
Greg Landrum	6191520012	updated std::list and std::vector support for java	2011-02-21 18:31:47 +00:00
Greg Landrum	4efeac37bd	update tests	2010-11-06 04:50:41 +00:00
Greg Landrum	c95a6c33f1	verify the reaction error handling	2010-10-07 04:52:03 +00:00
Greg Landrum	b5c981cfcc	support reaction pickling and ReactionToSmarts	2010-10-06 04:06:11 +00:00
Greg Landrum	4f85b08c23	get pickling working properly	2010-10-04 04:52:15 +00:00
Greg Landrum	b993f89afe	remove the bjam-based build system	2010-09-27 03:54:07 +00:00
Greg Landrum	ffa34bc886	plug some more memory leaks	2010-08-31 05:40:58 +00:00
Greg Landrum	8bbf2eb476	temporarily turn off python wrappers; ... add topological torsions and atom pairs; try (at least) to get the dependencies done better	2010-08-30 19:57:50 +00:00
Greg Landrum	952d2b054c	add another test	2010-05-28 04:15:14 +00:00
Greg Landrum	b3931e57e8	some additional robustification	2010-05-27 04:51:06 +00:00
Greg Landrum	498a5db0bc	further wrapper updates	2010-05-10 07:12:59 +00:00
Greg Landrum	b843ff362a	this builds and tests correctly on windows, needs revised testing on linux and mac	2010-05-05 05:08:39 +00:00
Greg Landrum	2e0b12351a	added	2009-12-13 10:24:44 +00:00
Greg Landrum	9db2274d92	python and java wrappers can now be built using cmake	2009-12-12 12:36:25 +00:00
Greg Landrum	9b793edea6	this now seems to at least kind of work with csharp as well as java	2009-12-04 17:38:54 +00:00
Greg Landrum	fde178845d	reorganize the swig wrapper a bit	2009-12-04 05:21:18 +00:00
Greg Landrum	7f0c2c05fc	remove lapack from the jamfiles	2009-10-31 06:09:20 +00:00
Greg Landrum	9cabf87374	remove vflib from Jamfiles ... remove const specifiers from return values in DataStructs add initial pass at query-query matching for Atoms and Bonds fix and test for sf.net issu 2738320 add Mol.AddRecursiveQuery() method to Mol	2009-06-29 11:47:38 +00:00
Greg Landrum	8bf7a4c187	now all tests pass here as well	2009-02-03 05:26:10 +00:00
Greg Landrum	4d75f40534	get this working with a jar instead of a directory full of class files	2008-07-04 04:18:58 +00:00
Greg Landrum	27c324bd6a	a bit of refactoring	2008-03-19 05:34:26 +00:00
Greg Landrum	dc4e960587	code cleanup, more testing	2008-03-18 16:35:25 +00:00
Greg Landrum	900e499ff9	still not one would call perfect, but moving towards a not completely broken state	2008-03-18 06:50:58 +00:00
Greg Landrum	307710c7ae	add some testing	2008-03-17 06:50:36 +00:00
Greg Landrum	a067c82255	update for molpickler changes	2008-03-14 14:54:47 +00:00
Greg Landrum	dfbac1fd13	minor demo updates	2008-01-31 06:54:42 +00:00
Greg Landrum	d04da501ac	add props; expose RingInfo class; some other cleanups	2008-01-22 06:32:09 +00:00
Greg Landrum	2829141a8b	add a demo	2008-01-20 22:02:54 +00:00