42 Commits

Author	SHA1	Message	Date
Greg Landrum	85a631466a	disable building of FMCSTest, which only works on a few systems, and remove a bunch of compiler warnings for when it is built	2014-11-03 13:47:46 +01:00
Alexander Savelyev	cece0acaba	fmcs: use the zero bond type instead of other	2014-10-30 17:07:28 +03:00
Greg Landrum	1d48ff888f	get the windows build working again	2014-09-30 04:20:27 +01:00
Greg Landrum	484d89ffc8	remove some compile problems	2014-08-24 16:32:59 +02:00
Greg Landrum	0480778575	add some docs	2014-08-24 07:01:41 +02:00
Greg Landrum	ec4980a14a	disable two very long running tests	2014-08-15 04:45:41 +02:00
Alexander Savelyev	51e886d89d	fmcs cosmetic changes. code clean-up. unit tests	2014-08-14 22:11:44 +04:00
Greg Landrum	a02b7227f3	support the matchValences argument from python	2014-08-09 07:12:46 +02:00
Greg Landrum	4c1c5498f9	remove some compiler warnings; possible minor optimization	2014-08-09 07:12:24 +02:00
Greg Landrum	7a2687e0c1	reformat code	2014-07-22 03:34:19 +02:00
Greg Landrum	1f53093b41	add a test for any atom matches	2014-07-07 12:41:21 +02:00
Greg Landrum	0ddfa00147	update to assertEqual (no reason to dig the python3 hole any deeper	2014-07-01 06:20:21 +02:00
Greg Landrum	f4da8d91d8	support completeRingsOnly and ringMatchesRingOnly from Python	2014-07-01 06:19:40 +02:00
Greg Landrum	c9b91cd744	code formatting changes (indentation and untabify)	2014-07-01 05:48:51 +02:00
Greg Landrum	38d9f00f84	merge	2014-06-28 15:02:52 +02:00
Greg Landrum	150c963630	fix a build problem	2014-06-28 15:01:13 +02:00
Greg Landrum	d4fc8d6d18	typo fix	2014-06-27 08:46:27 +02:00
Greg Landrum	2389ab4859	Merge remote-tracking branch 'origin/fmcs_port_21Feb2014' into fmcs_port_21Feb2014	2014-06-27 08:03:54 +02:00
Alexander Savelyev	21b2ea4a68	improve prune() heuristic. the search speed was increased. mem leaks fixed	2014-06-26 19:05:55 +04:00
Greg Landrum	8905d71f7f	Merge remote-tracking branch 'origin/fmcs_port_21Feb2014' into fmcs_port_21Feb2014	2014-06-20 14:06:38 +02:00
Alexander Savelyev	f9245ec8ac	fix multiple atoms and bonds SMARTS for anyCompare	2014-06-20 13:31:12 +04:00
Greg Landrum	d5bb6b2d70	add isotope match test	2014-06-12 02:07:58 -04:00
Greg Landrum	c67b71a4f6	stop matching SMARTS	2014-06-11 11:42:00 -04:00
Greg Landrum	189de60e45	get build working on the mac and python tests running	2014-06-11 11:04:54 -04:00
Alexander Savelyev	98e052bc8c	bug with isotopes was fixed	2014-06-11 17:38:20 +04:00
Greg Landrum	ae0388cfba	start to support atom and bond comparators	2014-06-09 23:43:44 +02:00
Greg Landrum	c6deb3f492	add some real python tests	2014-06-09 22:58:21 +02:00
f	009885306d	seg fault was fixed	2014-06-02 19:17:39 +04:00
f	be1a2dde81	query optimisation was implemented. Memory leak was fixed. Verbose cosmetic	2014-05-30 15:02:53 +04:00
Savelyev Alexander	604ee4c675	bug with empty MCS was fixed. MT stub	2014-05-12 21:39:55 +04:00
Alexander Savelyev	ddba1b3650	fast match was implemented for FMCS. cosmetic changes	2014-04-29 15:34:21 +04:00
Greg Landrum	94116bc416	next changes from Alex	2014-04-14 16:22:50 +02:00
Greg Landrum	9ff19390e8	re-enable the threshold test	2014-04-14 12:42:08 +02:00
Greg Landrum	9d734e7b74	next round of updates from Alex	2014-04-14 12:32:18 +02:00
Greg Landrum	2e76e787ff	start supporting arguments to FindMCS	2014-04-07 11:17:19 +02:00
Greg Landrum	4896a4f560	add test for threshold behavior, which seems to be wrong	2014-04-07 11:09:27 +02:00
Greg Landrum	deb3f65976	very crude first pass	2014-04-07 10:20:34 +02:00
Greg Landrum	f8aff03024	get FMCS building on the mac	2014-04-07 09:57:12 +02:00
Greg Landrum	183f1c8e5b	add stubs for python wrapper	2014-04-07 09:56:52 +02:00
Greg Landrum	24a9689f45	dos2unix run	2014-04-07 09:27:07 +02:00
Greg Landrum	eb3b99b947	merge next changes from Alex	2014-04-05 06:41:23 +02:00
Greg Landrum	a5f5247d32	add initial implementation for testing	2014-04-03 05:07:47 +02:00