26 Commits

Author	SHA1	Message	Date
Greg Landrum	e08e0d16d8	first pass, using google style	2015-11-14 14:58:11 +01:00
Brian Kelley	633ac22b51	Silences unused params and casting issues	2015-10-18 21:16:17 -04:00
Brian Kelley	5abca9473c	Moves -1 magic number into const unsigned int (warning suppression)	2015-10-18 16:09:05 -04:00
Brian Kelley	a146c3826a	Remove unused variables/functions and register keyword	2015-10-18 10:01:00 -04:00
Alexander Savelyev	11105660c8	fmcs: fixes #631 with chiralirty	2015-10-07 14:40:31 +03:00
Alexander Savelyev	e331a57791	fmcs: implement adding an initial seed structure	2015-08-25 14:21:04 +03:00
Alexander Savelyev	654ae2b682	issue #481 was fixed	2015-04-17 18:27:26 +03:00
Alexander Savelyev	ec6ecdd3bc	request notes were fixed. chirality algorithm was slighlty improved	2015-04-06 19:53:19 +03:00
Alexander Savelyev	dc208b0829	chirality flag was implemented for fmcs() function	2015-03-30 18:17:57 +03:00
Alexander Savelyev	51e886d89d	fmcs cosmetic changes. code clean-up. unit tests	2014-08-14 22:11:44 +04:00
Greg Landrum	7a2687e0c1	reformat code	2014-07-22 03:34:19 +02:00
Greg Landrum	c9b91cd744	code formatting changes (indentation and untabify)	2014-07-01 05:48:51 +02:00
Greg Landrum	150c963630	fix a build problem	2014-06-28 15:01:13 +02:00
Alexander Savelyev	21b2ea4a68	improve prune() heuristic. the search speed was increased. mem leaks fixed	2014-06-26 19:05:55 +04:00
Alexander Savelyev	f9245ec8ac	fix multiple atoms and bonds SMARTS for anyCompare	2014-06-20 13:31:12 +04:00
Alexander Savelyev	98e052bc8c	bug with isotopes was fixed	2014-06-11 17:38:20 +04:00
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	9d734e7b74	next round of updates from Alex	2014-04-14 12:32:18 +02:00
Greg Landrum	f8aff03024	get FMCS building on the mac	2014-04-07 09:57:12 +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