44 Commits

Author	SHA1	Message	Date
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
Greg Landrum	ba2d081914	robustify Makefile; update cartridge regressions to match changes in layered fp defintion (rev1454)	2010-07-27 20:17:01 +00:00
Greg Landrum	e84f6dbf1f	update makefile; ... tests for issue 3030388	2010-07-17 05:39:43 +00:00
Greg Landrum	f23262a823	working towards fix for sf.net issue 3030388; note: this still needs testing	2010-07-17 03:53:46 +00:00
Greg Landrum	043441afdd	doc update	2010-07-07 03:36:39 +00:00
Greg Landrum	de3be47c18	get this building outside of the postgresql source tree	2010-07-07 03:32:23 +00:00
Greg Landrum	c5fbf8d89f	typos fixed in docs	2010-07-05 04:07:54 +00:00
Greg Landrum	02210fa715	initial import	2010-07-02 06:57:26 +00:00
Greg Landrum	20096c76a9	refactoring of the BitVect interface to make capitalization consistent ... w/ the rest of the RDKit. i.e.: SetNumBits -> setNumBits	2010-05-30 15:15:46 +00:00
Greg Landrum	bd738367e3	remove the function DaylightFingerprintMol()	2009-07-02 04:32:36 +00:00
Greg Landrum	a3e6cb057e	this is a mass of cleanup stuff; mostly line endings	2008-07-07 13:21:24 +00:00
Greg Landrum	29da37319d	fixes to get things working on linux using ChemTransforms	2006-09-23 05:32:47 +00:00
Greg Landrum	5d03333c22	setup svn keywords (should have done this before import... grn)	2006-05-06 22:54:39 +00:00
Greg Landrum	75a79b6327	initial import	2006-05-06 22:20:08 +00:00