63 Commits

Author	SHA1	Message	Date
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
Greg Landrum	0f59db4322	update the build to use static linking for cartridge	2010-12-30 15:54:38 +00:00
Greg Landrum	e6dee34976	add a couple more tests	2010-12-30 10:22:34 +00:00
Greg Landrum	8337bc5900	add featmorgan fingerprints; this still needs more work and testing on other systems	2010-12-23 04:50:50 +00:00
Greg Landrum	4040aa534a	fix problem in the new is_smiles_valid() ... get the molecular == operator working with indices.	2010-12-11 16:13:27 +00:00
Greg Landrum	d57bae7932	update molcmp to do more of a real equality check	2010-12-11 05:21:56 +00:00
Greg Landrum	0c387835b6	update molcmp to do more of a real equality check; speedup is_valid_smiles()	2010-12-11 05:20:40 +00:00
Greg Landrum	9e16e4c020	fix linux build	2010-11-22 10:51:19 +00:00
Greg Landrum	ded960cc68	update expected test results	2010-11-22 10:44:22 +00:00
Greg Landrum	e2991154ea	further SSS updates; switch to using the RDKit fingerprint for similarity; ... tests need updating still; ensure c++ use;	2010-11-22 07:16:24 +00:00
Greg Landrum	c07c7220c7	more tuning of the substruct fingerprint	2010-11-22 04:12:00 +00:00
Greg Landrum	3919490b0e	update to include the inring flag by default	2010-11-21 05:21:53 +00:00
Greg Landrum	d2567cdd1f	initial pass at getting this working	2010-11-04 06:06:39 +00:00
Greg Landrum	6a49d4998d	add is_valid_smiles() function to cartridge	2010-11-02 06:34:17 +00:00
Greg Landrum	578b437d89	update readme	2010-10-06 04:27:51 +00:00
Greg Landrum	0b0a033a8f	missed an 8.4 backwards compatibility piece	2010-09-30 03:51:08 +00:00
Greg Landrum	f3fbef45c5	update copyright statements	2010-09-26 17:04:37 +00:00
Greg Landrum	34c075401c	get this building against postgres v9. Note that there is still a problem with extra spaces in the headers of output when running the props regression. This does not seem like a showstopper. ;-)	2010-09-21 06:17:39 +00:00
Greg Landrum	f86fb35d13	update for new build layout	2010-09-15 05:39:24 +00:00
Greg Landrum	d3ab5f6859	update to match lfp changes again	2010-09-09 04:43:23 +00:00
Greg Landrum	9f24673cbe	add some sfp operations: add and substract	2010-08-18 18:11:42 +00:00
Greg Landrum	46b6b38f4e	adjust to changes in layered fp code	2010-08-15 05:20:59 +00:00