17 Commits

Author	SHA1	Message	Date
Brian Kelley	403a3d6b7c	Suppresses Boost warnings	2015-10-18 13:41:03 -04:00
Greg Landrum	6be8acdaf7	calculate numSpiro and numBridgehead in C++	2015-09-21 13:48:33 +02:00
Greg Landrum	b9a78bb607	Fixes #351	2014-10-14 01:20:42 +02:00
Greg Landrum	f5cf3322fe	code cleanup: removing compiler warnings	2014-05-08 06:06:07 +02:00
Greg Landrum	708662852a	backup commit	2014-02-12 11:32:09 +01:00
Toby Wright	40d4295a38	Added a stricter definition of rotatable bonds as a new function in the CPP, Python, Java and DB cartridges	2014-01-29 11:43:33 +00:00
Greg Landrum	213e161b0c	remove some warnings from clang. ... At this point the only warnings are connected to the RNG parameterization in Fingerprints.cpp	2013-03-29 17:22:28 +00:00
Greg Landrum	a39400242d	add some ring count descriptors	2013-02-15 06:21:08 +00:00
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