pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-06 22:17:02 +08:00
Code Issues Packages Projects Releases Wiki Activity
3,645 Commits 44 Branches 202 Tags
2920a840c3547736cc64d7b6971094de85bb6581
Commit Graph

31 Commits

Author SHA1 Message Date
Riccardo Vianello
95f60d21bc python3 portability fixes for pandas and the ipython notebook 2014-09-11 23:49:45 +02:00
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