1673 Commits

Author	SHA1	Message	Date
Greg Landrum	9aacf6cf54	some less than perfectly successful background image rendering	2014-01-07 05:44:36 +01:00
Greg Landrum	acb9de553a	svg generation bug fixes	2014-01-06 05:46:28 +01:00
Greg Landrum	572a3ad9b5	switch to using a Grid object for memory management	2014-01-06 05:23:47 +01:00
Greg Landrum	e307250e4a	add testng file	2014-01-06 05:06:13 +01:00
Greg Landrum	ce60df22c0	get svg working as well	2014-01-06 04:58:07 +01:00
Greg Landrum	e680e389c3	backup	2014-01-05 11:27:16 +01:00
Greg Landrum	298e637a23	backup	2014-01-05 11:21:29 +01:00
Greg Landrum	63f1f4d752	update .cmake files corresponding to flex/bison source changes	2014-01-04 16:49:14 +01:00
Greg Landrum	03a5d8ac81	boost_system not required	2014-01-04 16:48:57 +01:00
Greg Landrum	fb4910b9fa	cleanup a residual declaration so that the java builds work again	2014-01-02 07:33:06 +01:00
Greg Landrum	bf313e683f	cleanup the AddFragToMol() code a bit to support multiple bookmarked atoms	2014-01-01 18:12:49 +01:00
Greg Landrum	11af614ebc	more cleanups of this stuff	2014-01-01 17:35:35 +01:00
Greg Landrum	64366007e1	more C++ style cleanups	2014-01-01 17:16:25 +01:00
Greg Landrum	03b333734e	some C++ style cleanups	2014-01-01 16:50:09 +01:00
Greg Landrum	57bdcc5d3f	some cleanups areound the Invariant code	2014-01-01 16:39:53 +01:00
Greg Landrum	7eca2ead35	Fixes #149	2014-01-01 09:24:06 +01:00
Greg Landrum	a53cb2c9e6	Fixes #185	2014-01-01 08:18:17 +01:00
Greg Landrum	3f90cecd9c	Fixes #164	2013-12-31 08:27:09 +01:00
Greg Landrum	924fc373ef	Fixes #165	2013-12-31 07:52:08 +01:00
Greg Landrum	47afcc1f53	remove some debugging printing	2013-12-31 07:12:40 +01:00
Greg Landrum	0a421d8aa5	Fixes #182	2013-12-31 07:11:31 +01:00
Greg Landrum	6dbd804121	clean up the way the unicode strings are handled and broaden suport a bit	2013-12-30 16:11:09 +01:00
Greg Landrum	e7ad13929b	Fixes #179 ... could be more elegant, but works for MolFromSmiles and MolFromSmarts	2013-12-30 09:02:43 +01:00
Greg Landrum	54dc305600	add GetGridIndices to python wrapper	2013-12-20 12:11:56 +01:00
Greg Landrum	a117c643ac	Add UniformGrid3D::getGridIndices()	2013-12-20 11:56:37 +01:00
Greg Landrum	ab35e4e08f	fix typos	2013-12-20 05:30:04 +01:00
Greg Landrum	74ee2d5614	more query atom expansions for Issue #183	2013-12-19 05:33:17 +01:00
Greg Landrum	d779c850c9	further stereochemistry speedupb	2013-12-18 05:12:32 +01:00
Greg Landrum	4d47482f0f	speed-up the stereochemistry cleanup	2013-12-18 04:59:30 +01:00
Greg Landrum	819272f375	initial batch of decent QueryAtom support for python; ... Fixes #181	2013-12-17 05:55:18 +01:00
Greg Landrum	8076fefc17	add MatchingAtomIterator to C++	2013-12-16 05:24:19 +01:00
Greg Landrum	4520ee1263	more progress towards #181; the problem now is that there is ... not really anyway to build a query atom from python	2013-12-16 05:24:04 +01:00
Greg Landrum	aef75dced2	Progress towards #181	2013-12-14 15:45:45 +01:00
Greg Landrum	ccd08d353f	Fixes #180	2013-12-14 10:41:35 +01:00
Greg Landrum	932d6606d5	typo fix	2013-12-14 10:41:25 +01:00
Greg Landrum	53e37810ba	initial tests	2013-12-14 10:17:49 +01:00
Greg Landrum	36ec3ff809	move towards more flexible queries	2013-12-14 09:59:12 +01:00
Greg Landrum	2cbc96aec2	laying the groundwork for more generic atomic query functions	2013-12-14 09:32:12 +01:00
Greg Landrum	b7f5681ed0	make query description handling more efficient	2013-12-14 09:31:41 +01:00
Greg Landrum	b45423be3e	rename makeAtomNumEqualsQuery() to makeAtomNumQuery()	2013-12-14 09:14:57 +01:00
Greg Landrum	297f5d7877	minor optimization of chirality determination	2013-12-14 08:30:57 +01:00
Greg Landrum	a3a13a4173	docs clarification ... fix a typo with image size in MolsToGridImage	2013-12-13 05:00:50 +01:00
Greg Landrum	9dca8636b7	Fixes #175	2013-12-07 08:26:58 +01:00
Greg Landrum	9d683b8401	remove debugs	2013-12-07 07:55:18 +01:00
Greg Landrum	7a586e9391	further robustification of the computed properties	2013-12-07 07:24:22 +01:00
Greg Landrum	c91b5b5ee1	Fixes #176	2013-12-07 03:18:40 +01:00
Greg Landrum	d7971cc40c	Fixes #171	2013-12-06 06:54:31 +01:00
Greg Landrum	b8b5263fc3	update data	2013-12-06 05:10:51 +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