9 Commits

Author	SHA1	Message	Date
Greg Landrum	f59e7b52a3	fix a dumb typo	2012-03-12 07:07:55 +00:00
Greg Landrum	ac579f50e2	cleanup and documentation	2012-02-26 05:57:24 +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	479bacecb3	initial pass here; note that this is really note done and that some files are temporary	2012-02-25 03:54:19 +00:00
Greg Landrum	71b058ddce	add amide bond test	2011-12-04 05:29:35 +00:00
Greg Landrum	ed133927ec	fix and test issue 3415534	2011-09-30 03:23:30 +00:00
Greg Landrum	498eb1ef63	back out some of the changes from rev1663. ... we are no longer templating the descriptor functions and have moved the calculation of the pattern matchers into statics inside the functions themselves. This solves a crashing problem with the cartridge on the mac.	2011-03-16 04:39:07 +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