84 Commits

Author	SHA1	Message	Date
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
Greg Landrum	ea12a497fa	deprecated and removed	2012-04-22 10:31:31 +00:00
Greg Landrum	0c3c0134b2	add pthreads to link	2012-04-22 05:52:33 +00:00
Greg Landrum	ec63fd422a	add patch from Gianluca Sforna to get things building using ubuntu-based postgresql distribs	2012-03-17 05:23:35 +00:00
Greg Landrum	7e36c8296b	add mol_from_smarts and mol_from_smiles	2012-03-04 16:24:44 +00:00
Greg Landrum	1170c6009a	change fp size for mfp2	2012-01-10 05:21:45 +00:00
Greg Landrum	294694e15d	change default bit count for torsion fps	2012-01-10 04:52:37 +00:00
Greg Landrum	afbf9bf7d3	can't use layeredfingerprintmol2 for real yet since it doesn't support query features at all	2012-01-07 06:02:10 +00:00
Greg Landrum	0c06670340	skip the -march native, since it does not work on the mac	2011-12-23 05:47:59 +00:00
Greg Landrum	a455c0fa4a	switch to new fingerprinter; note that this is not going to work for SMARTS queries	2011-12-10 09:33:51 +00:00
Greg Landrum	d189356cfb	Patch from Gianluca Sforna to allow easy toggling between static and dynamic builds of the cartridge	2011-12-03 03:56:07 +00:00
Greg Landrum	0778f13107	add all_values_{gt,lt}; further build system cleanups	2011-10-27 05:41:24 +00:00
Greg Landrum	d55358ed22	check in forgotten file; minor makefile cleanup	2011-10-26 04:10:27 +00:00
Greg Landrum	d3c9d3bdd8	switch to a single Makefile and further build-system rationalizations	2011-10-25 05:22:55 +00:00
Greg Landrum	f14812bbf6	add knn integration for bfps (from Adrian Schreyer)	2011-10-25 04:24:08 +00:00
Greg Landrum	eb74af9de5	typo fix	2011-10-24 03:56:37 +00:00
Greg Landrum	4c0fc1a990	typo fix	2011-10-23 14:27:09 +00:00
Greg Landrum	6e77f86edb	get this working with postgresql 9.1; thanks to Adrian Schreyer for a lot of the work	2011-10-23 14:14:52 +00:00
Greg Landrum	955786ec8d	add default arguments for morgan and featmorganfps ... add support for constructing molecules from ctabs	2011-07-18 05:27:53 +00:00
Greg Landrum	84f2da3323	add inchi support to cartridge	2011-07-02 05:29:43 +00:00
Greg Landrum	62b4290b04	add some tests for adding and subtracting fingerprints	2011-06-20 09:33:53 +00:00
Greg Landrum	be57a10775	update cartridge build	2011-04-20 03:16:09 +00:00
Greg Landrum	f598ac672c	version bump	2011-03-21 05:00:02 +00:00
Greg Landrum	403a669ac8	add some additional descriptors to the cartridge	2011-03-19 04:25:48 +00:00
Greg Landrum	b419b0d1ae	switch to the "real" calculators where possible	2011-03-15 11:05:56 +00:00
Greg Landrum	aca2fc18f8	move the lipinski defns into the header file	2011-03-15 07:51:35 +00:00
Greg Landrum	4325789d25	move lipinski descriptors to C++. ... rename CalcCrippenDescriptors -> calcCrippenDescriptors	2011-03-14 10:24:42 +00:00
Greg Landrum	f619c0bbe1	add rotatable bonds function	2011-03-10 05:14:32 +00:00
Greg Landrum	14f8e228db	allow serialization of qmols too	2011-03-10 04:57:18 +00:00
Greg Landrum	4f713e4e37	code reformatting : ... - tabs->spaces - fix indentation	2011-02-28 06:40:43 +00:00
Greg Landrum	ca7c7173ee	add support for blob I/O of molecules; fps still need to be added	2011-02-28 06:39:48 +00:00
Greg Landrum	5a217746fb	drop the qmol type when we uninstall	2011-02-14 19:12:53 +00:00