27 Commits

Author	SHA1	Message	Date
Alexander Savelyev	66c52aa701	fmcs: fix fmcs for chiral sub queries #688	2015-12-17 17:17:40 +03:00
Greg Landrum	e08e0d16d8	first pass, using google style	2015-11-14 14:58:11 +01:00
Greg Landrum	e37296d7c7	post review	2015-11-14 08:08:14 +01:00
Brian Kelley	daa7e62258	Fixes signed conversion issues (use rdcast)	2015-10-18 15:16:38 -04:00
Brian Kelley	5f59333a56	Silences unused parameters	2015-10-18 14:02:29 -04:00
Brian Kelley	403a3d6b7c	Suppresses Boost warnings	2015-10-18 13:41:03 -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	5fc0e5fd1d	fmcs: add default parameters for AtomCompare and BondCompare	2015-04-17 18:27:54 +03:00
Alexander Savelyev	b0177a4ea1	restore java and python wrappers. New parameter (matchChiralTag) was added. New function findFMCS_P() receives json parameters	2015-04-10 16:24:58 +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
Greg Landrum	403c83a73e	Add initial (not yet complete) support for parsing JSON to MCS parameters. ... Make it explicit that the MCSParameters argument to findMCS is optional	2015-02-17 04:13:49 +01:00
Greg Landrum	7cb35fd5a4	Fixes #397	2014-12-09 06:39:33 +01:00
Alexander Savelyev	cece0acaba	fmcs: use the zero bond type instead of other	2014-10-30 17:07:28 +03:00
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	c9b91cd744	code formatting changes (indentation and untabify)	2014-07-01 05:48:51 +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	98e052bc8c	bug with isotopes was fixed	2014-06-11 17:38:20 +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	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	a5f5247d32	add initial implementation for testing	2014-04-03 05:07:47 +02:00