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30 Commits

Author SHA1 Message Date
Riccardo Vianello
609009b1ec additional changes related to pickling. 
- fixed dependency from ordering of dict keys in a doctest
- replaced import of cPickle from the python2 lib w/ rdkit.six.moves.cPickle
- fixed a few more tests
- support pickle load/loads kw arguments with a portable interface
 2014-07-06 09:13:38 +02:00
Greg Landrum
25921e85f3 make the nitro definition insensitive to the form it's drawn in 2014-04-08 05:50:55 +02:00
Greg Landrum
19d136cab9 typo in the nitro definition 2014-04-08 02:53:44 +02:00
Greg Landrum
8b981618f6 add nitro to fg hierarchy 2014-04-07 11:32:16 +02:00
Greg Landrum
42a64e9b11 update func group defs 2014-03-28 04:52:58 -04:00
Greg Landrum
8dc00ad6e4 passes C++ and python tests 2014-02-23 07:49:46 +01:00
Greg Landrum
2e0eb20de9 Fixes #169 
Note: it's probably worth revisiting all of these at some point.
 2013-11-29 05:01:29 +01:00
Greg Landrum
282e330139 more issue252: sync the parameter text file with the C++ file 2012-09-26 04:11:14 +00:00
Greg Landrum
df7d6e7315 another improvement connected to sf.net issue 252 2012-09-23 16:03:23 +00:00
Greg Landrum
bd6917c4b6 typo 2012-09-21 09:59:33 +00:00
Greg Landrum
ceb35a7d34 fix and test sf.net issue 252 2012-09-21 08:56:31 +00:00
Greg Landrum
2575bfbfb6 initial addition of avalontoolkit support 2011-12-23 06:17:39 +00:00
Greg Landrum
95edea7d09 fix and test issue 3433771 2011-11-05 05:51:27 +00:00
Greg Landrum
ed133927ec fix and test issue 3415534 2011-09-30 03:23:30 +00:00
Greg Landrum
3fd70454b2 update copyright/license information 2011-09-04 04:26:14 +00:00
Greg Landrum
4325789d25 move lipinski descriptors to C++. 
rename CalcCrippenDescriptors -> calcCrippenDescriptors
 2011-03-14 10:24:42 +00:00
Greg Landrum
fd1fab09ca robustify functional group handling 2011-01-10 16:15:21 +00:00
Greg Landrum
bd2c979729 add salt remover and functional gropu hierarchy 2010-12-15 05:21:40 +00:00
Greg Landrum
a73ce10d12 forgot to add these before 2010-09-16 04:52:00 +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
88ea8788b3 update a couple definitions so that we do not match ring atoms 2009-11-01 09:26:44 +00:00
Greg Landrum
813592618d add some extra tests 2009-02-09 16:14:28 +00:00
Greg Landrum
57c56e5929 er, forgot to save the documentation first 
this change to BaseFeatures.fdef should have been checked in a while ago
 2008-05-14 20:22:44 +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
da04a3467c added 2008-03-14 05:29:12 +00:00
Greg Landrum
9a7bc955d0 remove some extraneous EOLs 2008-01-22 04:55:30 +00:00
Greg Landrum
98172adffc update feature defs to reflect corrected handling of "r" in SMARTS 2008-01-22 04:53:22 +00:00
Greg Landrum
267a6ca684 fix sf.net bug 1836242: "Bug in AtomType definition for Carbon_Polar" 2007-11-22 05:25:36 +00:00
Greg Landrum
bb7e81cbe6 this should have been added long ago 2007-07-16 04:00:10 +00:00
Greg Landrum
75a79b6327 initial import 2006-05-06 22:20:08 +00:00