387 Commits

Author	SHA1	Message	Date
Toby Wright	40d4295a38	Added a stricter definition of rotatable bonds as a new function in the CPP, Python, Java and DB cartridges	2014-01-29 11:43:33 +00:00
Greg Landrum	c73792bb21	passing all tests	2014-01-24 05:16:56 +01:00
Greg Landrum	64f01f7506	sync with master	2013-12-06 03:56:07 +01:00
Greg Landrum	e82d0b5b00	Finish #173	2013-12-06 03:43:13 +01:00
Greg Landrum	49f9fa5408	patch a leak	2013-12-06 03:39:00 +01:00
Greg Landrum	d9bb54019c	Fixes #157	2013-11-19 06:15:24 +01:00
Greg Landrum	c0dfdb00b1	Fixes #152	2013-11-19 06:15:13 +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	5ce9c06d68	initial pass at adding pdb support into the swig wrappers	2013-10-11 05:51:01 +02:00
Greg Landrum	3fd5df8a22	remove USR references from SWIG wrappers	2013-10-08 05:48:40 +02:00
Greg Landrum	0b83ef0097	get java tests working	2013-09-24 07:55:11 -04:00
Greg Landrum	c7e126b18b	Merge branch 'ptosco-MMFF' ... Conflicts: Code/GraphMol/Descriptors/USRDescriptor.cpp	2013-09-21 14:44:18 +02:00
Greg Landrum	98f7f82437	get the java wrappers building with USR; testing code is still required	2013-09-19 07:23:48 +02:00
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	5369d1ffc9	fix builds of SWIG wrappers	2013-06-01 18:09:47 +02:00
Greg Landrum	02fda45efe	fixes greglandrum/rdkit#32	2013-05-17 05:15:17 +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	8f736a26a0	plug a fingerprint core leak in the SWIG wrappers	2013-03-29 17:17:08 +00:00
Greg Landrum	405702d138	add support for MQN descriptors. Need testing here still	2013-02-23 11:56:49 +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	57572918de	add initial support for addRecursiveQueries to ChemTransforms. ... active and tested in C++ and python, in the SWIG wrapper but untested. still needs linux and windows builds.	2012-12-17 09:06:02 +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	ee28352889	move the svg drawing code into GraphMol too	2012-12-03 16:03:02 +00:00
Greg Landrum	8b49988bbd	reflect moved MolDrawing;	2012-12-03 08:43:50 +00:00
Greg Landrum	f542dbf7f3	more readme updates for the csharp stuff	2012-11-22 05:39:35 +00:00
Greg Landrum	0fb49c4024	move towards generalizing the vs.net project file	2012-11-22 05:20:22 +00:00
Greg Landrum	e5b3438846	update csharp wrapper builds; ... note: this current version will almost certainly not work on windows	2012-11-22 04:26:11 +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	3a78545b2b	fix a leak with getAtoms(); reported by Thomas Veith	2012-11-21 15:31:10 +00:00
Greg Landrum	05e235cd31	remove out-of-date readme	2012-11-01 11:54:14 +00:00
Greg Landrum	9437cf466b	update docs	2012-11-01 11:53:49 +00:00
Greg Landrum	a23c058463	get csharp wrapper building with and useable within visual studio	2012-11-01 11:33:33 +00:00
Greg Landrum	2e910c817f	test addition of csharp build to cmake	2012-10-31 06:48:56 +00:00
Greg Landrum	5fab7845e3	make these work with non-java wrappers	2012-10-28 12:17:57 +00:00
Greg Landrum	0e95bfafa6	add preliminary pass at a csharp wrapper. ... this currently only will work using mono, visual studio integration still needs to be done	2012-10-28 12:17:25 +00:00
Greg Landrum	f8c1999207	update build system to work with boost v1.51	2012-10-26 03:48:04 +00:00
Greg Landrum	75c3c7ade4	update the flex files; get the swig wrappers building on the mac	2012-10-08 12:08:24 +00:00
Greg Landrum	b96cff10e8	fix and test sf.net issue 254	2012-09-23 10:13:46 +00:00