15 Commits

Author	SHA1	Message	Date
Greg Landrum	e08e0d16d8	first pass, using google style	2015-11-14 14:58:11 +01:00
Greg Landrum	2a75463959	get rid of some more warnings	2015-11-14 09:21:05 +01:00
Sereina	26ab552232	fixes based on code review	2015-10-21 14:51:53 +02:00
Sereina	ac7ef34f05	ETKDG implementation	2015-10-20 13:51:43 +02:00
Greg Landrum	e71c0a2d2d	Fixes #167 ... I am not completely comfortable with the fact that one reference energy in testDistGeom.py had to be changed. This is worth looking into some more	2013-11-27 07:26:05 +01:00
Greg Landrum	43dc95bfea	fix issue 3528136	2012-05-20 08:54:08 +00:00
Greg Landrum	f3fbef45c5	update copyright statements	2010-09-26 17:04:37 +00:00
Greg Landrum	c1c356fa30	reflect changes in eigenvects code	2008-06-26 05:50:02 +00:00
Greg Landrum	64d21b0e6a	properly support FF dimensions other than 3	2008-01-04 07:22:27 +00:00
Greg Landrum	0e456c8afa	DistGeom/ and ... GraphMol/DistGeomHelpers/: Support generating random initial coordinates of atoms as an alternative to embedding. This has so far only been tested on windows (all tests pass) and it needs to be optimized (particularly force field parameters). Other changes here are primarily cosmetic code cleanups.	2007-12-29 06:16:39 +00:00
Greg Landrum	8cf2d4f6c0	minor cleanup/polishing changes	2006-11-22 05:32:18 +00:00
Santosh Putta	e582071e05	changes to enable chiral embedding of points	2006-11-22 00:56:56 +00:00
Santosh Putta	9bb9b8fc91	PointPtrVect changed to Point3DPtrVect	2006-10-19 23:26:15 +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