115 Commits

Author	SHA1	Message	Date
Greg Landrum	8f6901ca93	related to the fix for #9 and #298	2014-07-29 17:00:10 +02:00
Greg Landrum	ea6263008d	add tests for indexing on maccs	2014-05-09 18:17:27 +02:00
Greg Landrum	5a6c1c6a12	Fixes: #259 ... Fixes: #260	2014-05-09 12:39:21 +02:00
Greg Landrum	3762b0bd7a	rename fmla->formula	2014-03-12 05:37:04 +01:00
Jan Holst Jensen	bd982fb66d	Adds sum formula function to PG cartridge. ... * Function signature equivalent to Python interface's CalcMolFormula(). * Only defined for Postgres 9.x but should work on 8.x too.	2014-03-08 21:04:55 +01:00
Greg Landrum	7b415a9705	Fixes #229	2014-03-06 05:27:14 +01:00
Jan Holst Jensen	fa9198046a	Add mol_to_ctab(mol, bool default true) to Postgres cartridge. ... * Tested on Postgres 9.x only. Should however work on 8.x too. * Tests require fix for issue #229 to complete successfully.	2014-03-05 21:05:22 +01:00
Greg Landrum	bd9e624977	Fixes #216	2014-02-08 07:14:44 +01:00
Greg Landrum	1404c28459	switch around library order to better support static linkage	2013-11-22 13:55:39 +01:00
Greg Landrum	fd1bdd395f	cartridge version bump	2013-10-22 06:10:04 +02:00
Greg Landrum	cd0365350b	add support for tversky similarity to cartridge	2013-10-05 15:18:34 +02:00
Greg Landrum	353cfeb072	get this to build with postgresql-9.3 (should still work with old versions, but this needs to be checked	2013-09-22 12:56:53 +02:00
Greg Landrum	f7beb735fc	version bump for cartridge	2013-04-27 02:35:47 +00:00
Greg Landrum	a718b14ad1	get pre91 regressions working	2013-04-01 05:14:36 +00:00
Greg Landrum	c2ba91fcdc	cartridge changes: ... - add support for chiral SSS - add substruct_count operation	2013-04-01 05:00:38 +00:00
Greg Landrum	ae6b87ccb3	update tests; ... fix github issue 9	2013-03-29 06:11:52 +00:00
Greg Landrum	2aedb4c777	switching to an SSS fp size of 2048; this helps a lot with ChEMBL queries	2013-03-28 15:08:42 +00:00
Greg Landrum	f8b449dae1	use pattern fingerprint ... switch rdkit fp to only go to length 6	2013-03-28 09:52:38 +00:00
Greg Landrum	02a3a52c26	add support for new descriptors to cartridge	2013-02-15 10:25:45 +00:00
Greg Landrum	f16b517943	add cartridge support for MACCS fingerprints	2013-02-09 16:47:14 +00:00
Greg Landrum	904e34f47d	add support for pre v9.1 versions of postgres back into the cartridge	2013-01-14 11:31:31 +00:00
Greg Landrum	bd2ada6202	support connectivity descriptors in the cartridge	2013-01-10 04:36:01 +00:00
Greg Landrum	15a91f9706	make descriptor definition easier	2013-01-10 04:14:41 +00:00
Greg Landrum	37fe50c87a	initial steps towards improved bfp indices in the cartridge	2013-01-10 04:14:15 +00:00
Greg Landrum	3eb951c3dc	optional use of popcount and sse4.2	2012-12-16 11:22:34 +00:00
Greg Landrum	e60d373f38	boost_system no longer required	2012-12-16 06:41:06 +00:00
Greg Landrum	0ea6d0ce33	remove support for versions of postgresql <9.1	2012-12-16 06:40:46 +00:00
Greg Landrum	42d1fba7eb	cartridge murcko updates	2012-12-04 09:25:34 +00:00
Greg Landrum	aca71e7fc2	add MurckoScaffold support to cartridge	2012-12-04 08:56:29 +00:00
Greg Landrum	c13080a93b	remove legacy source	2012-11-26 05:03:46 +00:00
Greg Landrum	407cfb97c9	remove some compiler warnings; ... adjust to the boost_system requirement	2012-11-25 04:32:21 +00:00
Greg Landrum	68d95de76e	additional parts of the issue 256 fix	2012-10-08 03:18:44 +00:00
Greg Landrum	4b202a5483	cartridge version bump	2012-09-27 02:56:37 +00:00
Greg Landrum	e34ba72849	at this point fingerprints to/from bytea should work; I am still somewhat concerned about a potential memory leak	2012-08-25 03:48:42 +00:00
Greg Landrum	6913948ed4	first pass at getting fp pickles in the cartridge; this does not yet work	2012-08-23 05:04:42 +00:00
Greg Landrum	7e803e071e	version bump for the extension; add tests for the mol_{to,from}_pkl funcs	2012-08-22 08:30:19 +00:00
Greg Landrum	0b2011afb3	add mol pickle support to cartridge. This is a backup commit; it is not yet tested.	2012-08-22 05:05:02 +00:00
Greg Landrum	2e15a09e8e	acknowledge code source	2012-07-13 03:45:44 +00:00
Greg Landrum	60187ba999	version bump for cartridge	2012-07-11 02:25:44 +00:00
Greg Landrum	aa352dbceb	add mol_to_{smiles,smarts}	2012-07-09 04:18:25 +00:00
Greg Landrum	93d8435912	switch internal representation of bit vects	2012-07-08 13:31:34 +00:00
Greg Landrum	77b6fd3036	remove more unused code	2012-07-08 05:01:25 +00:00
Greg Landrum	e5b4a61579	cleanup some unused code; remove a couple compiler warnings	2012-07-08 04:56:39 +00:00
Greg Landrum	abceb9b923	ok, this time it actually works	2012-07-07 13:37:21 +00:00
Greg Landrum	17a4d25e88	further refinement	2012-07-07 13:22:10 +00:00
Greg Landrum	c01f271562	get that returning null thing right	2012-07-07 13:13:12 +00:00
Greg Landrum	35e0e86cda	switch mol_from_{smiles,smarts,ctab} to return null instead of failing when the molecule can not be built; ... switch to using LayereredFingerprintMol2	2012-07-07 12:45:58 +00:00
Greg Landrum	6e6525406a	working with postgresql v8.4	2012-06-01 03:16:09 +00:00
Greg Landrum	1c3307a536	cartridge changes to fix issue 3531232	2012-06-01 02:20:48 +00:00
Greg Landrum	aa40419d39	work around an order-dependence thing in the cartridge tests	2012-05-31 05:44:43 +00:00