5 Commits

Author	SHA1	Message	Date
Greg Landrum	dd52d8234d	fix github issue 23 and fix the setProp call that led to it in the first place	2013-04-25 04:02:49 +00:00
Greg Landrum	1bda01294c	support getting atom contributions to hkAlpha; support chiral flags for torsions and atom pair fingerprints	2013-04-07 23:40:17 +00:00
Greg Landrum	e011d14fb1	add the kappa descriptors	2012-10-28 17:00:29 +00:00
Greg Landrum	b3268d197f	versions for the new connectivity descriptors; replace the python version of chi descriptors with the C++ version	2012-10-27 16:10:17 +00:00
Greg Landrum	fdccec7216	initial pass at c++ implementation of some connectivity descriptors	2012-10-27 15:24:35 +00:00