16 Commits

Author	SHA1	Message	Date
Greg Landrum	225cc285fa	add support for getting crippen atom type information more easily	2013-01-16 12:51:56 +00:00
Greg Landrum	d849303dfc	more with sf.net issue 242	2012-09-25 19:27:32 +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	a9e2447b28	another checkpoint; this seems to be working for the lipinksi and crippen descriptors	2012-02-25 05:38:09 +00:00
Greg Landrum	95edea7d09	fix and test issue 3433771	2011-11-05 05:51:27 +00:00
Greg Landrum	4325789d25	move lipinski descriptors to C++. ... rename CalcCrippenDescriptors -> calcCrippenDescriptors	2011-03-14 10:24:42 +00:00
Greg Landrum	f3fbef45c5	update copyright statements	2010-09-26 17:04:37 +00:00
Greg Landrum	e7eb09057d	fix a typo in the Crippen parameters (thanks to C. Kramer for pointing this out)	2010-08-31 14:59:36 +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	fbedd5d025	handle missing paramters correctly	2007-10-14 06:40:45 +00:00
Greg Landrum	74069dc0a6	move the Labute ASA calculation into c++; expose crippen contributions to python. ... This stuff has not yet been built on windows and the python side is not yet ready to be checked in. This is a backup commit.	2007-10-13 09:31:23 +00:00
Greg Landrum	6a1637c053	A good start on getting the atom-pair stuff into C++; ... This has been tested on Linux only, Windows is not going to work until (at least) the workspace has been updated.	2007-10-07 15:40:32 +00:00
Greg Landrum	6799b94b91	very minor cleanup	2007-10-04 05:36:23 +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