57 Commits

Author	SHA1	Message	Date
Brian Kelley	403a3d6b7c	Suppresses Boost warnings	2015-10-18 13:41:03 -04:00
Greg Landrum	209aa69e2a	Fixes #623	2015-09-22 05:00:57 -04:00
Greg Landrum	6be8acdaf7	calculate numSpiro and numBridgehead in C++	2015-09-21 13:48:33 +02:00
Greg Landrum	ea7f446369	and fix ChiNn too (#463)	2015-03-26 08:41:09 -04:00
Greg Landrum	61eba20423	add another test for #463	2015-03-26 08:38:02 -04:00
Greg Landrum	9208936bbb	Fixes #463	2015-03-26 07:10:02 -04:00
Greg Landrum	b9a78bb607	Fixes #351	2014-10-14 01:20:42 +02:00
Greg Landrum	8dc00ad6e4	passes C++ and python tests	2014-02-23 07:49:46 +01:00
Greg Landrum	4ace62f019	remove more clang warnings	2013-12-02 05:10:23 +01:00
Greg Landrum	1acae67cba	Merge branch 'master' into PDB_29September2013	2013-10-08 05:51:57 +02:00
Greg Landrum	52098ca91b	remove USR and USRCAT implementation	2013-10-06 07:12:24 +02:00
Greg Landrum	c95d57aa54	add in-place form of addHs()	2013-10-04 07:58:53 +02:00
Greg Landrum	f23e646c40	Merge pull request #93 from sriniker/master ... c++ Implementation of the USR and USRCAT descriptors	2013-08-28 01:10:01 -07:00
Greg Landrum	0ea2876467	Fixes #92	2013-08-27 05:34:30 +02:00
Sereina Riniker	f7d03bfa01	implementation of USRCAT descriptor added	2013-08-22 14:56:00 +02:00
Sereina Riniker	c7160688c4	c++ implementation of USR descriptor updated	2013-08-21 17:57:15 +02:00
Sereina Riniker	e535e97d06	c++ implementation of USR descriptor added	2013-08-20 17:33:28 +02:00
Greg Landrum	6c71f9e25f	Fixes #56	2013-06-22 06:01:55 -04:00
Greg Landrum	43de26bc12	basic test for the MQN descriptors	2013-02-23 17:17:56 +00:00
Greg Landrum	a39400242d	add some ring count descriptors	2013-02-15 06:21:08 +00:00
Greg Landrum	225cc285fa	add support for getting crippen atom type information more easily	2013-01-16 12:51:56 +00:00
Greg Landrum	e599ceca3c	typo fix	2013-01-10 03:42:23 +00:00
Greg Landrum	e011d14fb1	add the kappa descriptors	2012-10-28 17:00:29 +00:00
Greg Landrum	fdccec7216	initial pass at c++ implementation of some connectivity descriptors	2012-10-27 15:24:35 +00:00
Greg Landrum	df7d6e7315	another improvement connected to sf.net issue 252	2012-09-23 16:03:23 +00:00
Greg Landrum	ceb35a7d34	fix and test sf.net issue 252	2012-09-21 08:56:31 +00:00
Greg Landrum	f228fc6fb3	further improvements to isotopes in molecular formulas	2012-08-21 13:33:12 +00:00
Greg Landrum	3a3b582d28	clean up + add support for D and T in molecular formula	2012-07-27 06:16:45 +00:00
Greg Landrum	028d6fd08e	add some more isotopic mass testing	2012-06-21 02:46:26 +00:00
Greg Landrum	e7d25d7973	tests passing except reactions	2012-04-21 04:40:55 +00:00
Greg Landrum	ac579f50e2	cleanup and documentation	2012-02-26 05:57:24 +00:00
Greg Landrum	d00ee0825d	another update	2012-02-25 16:27:54 +00:00
Greg Landrum	95edea7d09	fix and test issue 3433771	2011-11-05 05:51:27 +00:00
Greg Landrum	ed133927ec	fix and test issue 3415534	2011-09-30 03:23:30 +00:00
Greg Landrum	37c342046a	add isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java	2011-04-18 10:11:09 +00:00
Greg Landrum	6fa65fbc68	move the _VSA descriptors into C++	2011-03-21 05:02:12 +00:00
Greg Landrum	4325789d25	move lipinski descriptors to C++. ... rename CalcCrippenDescriptors -> calcCrippenDescriptors	2011-03-14 10:24:42 +00:00
Greg Landrum	cb419d71ff	additional TPSA testing	2011-03-13 05:30:10 +00:00
Greg Landrum	456e68456b	move PSA into C++	2011-03-12 07:00:48 +00:00
Greg Landrum	f3fbef45c5	update copyright statements	2010-09-26 17:04:37 +00:00
Greg Landrum	5cc9d6ddeb	fixes and tests for two isotope-related problems: ... 1) issue 3073163 2) incorrect calculation of AMW with isotopes present	2010-09-22 13:26:30 +00:00
Greg Landrum	7d5a9f75ff	move the AtomPair and TopologicalTorsion fingerprint code into the Fingerprints directory	2010-06-20 06:15:37 +00:00
Greg Landrum	9a2952373f	modify hashed atom-pair fingerprints to return SparseIntVects instead of BitVects ... add minLength and maxLength option for atom pairs add hashed topological torsions.	2009-06-04 05:50:08 +00:00
Greg Landrum	e9d1313e3e	add includeAtoms option to atompairs and topological torsions	2009-03-05 10:04:32 +00:00
Greg Landrum	c1f3e68afb	this is just a test	2008-12-08 06:34:45 +00:00
Greg Landrum	029e08d6b4	merge in the changes from the 64 bit port branch r703:717	2008-06-11 05:01:17 +00:00
Greg Landrum	c92356a34b	include all Hs, not just implicit ones in the molwt	2008-05-30 14:54:44 +00:00
Greg Landrum	abd1071ffb	fix sf.net issue 1950302: typos in crippen parameter file ... This required some changes to the "expected results" files. Hopefully I got everything	2008-05-06 05:58:43 +00:00
Greg Landrum	9c7f33a5c8	merge changes from QuerySerialization_6March2008 branch, revs 555:563, into the trunk;	2008-03-12 06:11:39 +00:00
Greg Landrum	e450f5beeb	doc updates and some minor formatting changes	2007-10-24 16:37:37 +00:00