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Commit Graph

108 Commits

Author SHA1 Message Date
Greg Landrum
adc95dc691 update another PAINS 2015-08-04 09:52:03 +02:00
Greg Landrum
e886fcf622 update another PAINS 2015-08-04 09:50:30 +02:00
Greg Landrum
4d75269e91 update another PAINS 2015-08-04 09:48:42 +02:00
Greg Landrum
13d8d037c4 update another PAINS 2015-08-04 09:46:47 +02:00
Greg Landrum
d242ad63b0 update another PAINS 2015-08-04 09:44:40 +02:00
Greg Landrum
c722a2b0bb update another PAINS 2015-08-04 09:41:44 +02:00
Greg Landrum
b11f2e47a0 update another PAINS 2015-08-04 09:39:21 +02:00
Greg Landrum
624ea90b9e update another PAINS 2015-08-04 09:25:13 +02:00
Greg Landrum
584eb76e42 update another PAINS 2015-08-04 09:11:12 +02:00
Greg Landrum
671413027f update another PAINS 2015-08-03 17:21:16 +02:00
Greg Landrum
47c5095e29 update another PAINS 2015-08-03 17:17:08 +02:00
Greg Landrum
0ea53c6283 update another PAINS 2015-08-03 17:10:33 +02:00
Greg Landrum
16e9b3cbef update another PAINS 2015-08-03 16:54:38 +02:00
Greg Landrum
40374393f2 update another PAINS 2015-08-03 16:44:44 +02:00
Greg Landrum
3daf634b40 update another PAINS 2015-08-03 16:43:05 +02:00
Greg Landrum
74827cdc62 update another PAINS 2015-08-03 15:03:16 +02:00
Greg Landrum
78a51ab6f4 update another PAINS 2015-08-03 15:01:46 +02:00
Greg Landrum
c99c2765b9 update another PAINS 2015-08-03 14:57:58 +02:00
Greg Landrum
a0ee9b6c76 update another PAINS 2015-08-03 14:56:09 +02:00
Greg Landrum
af39356dad update another PAINS 2015-08-03 14:54:14 +02:00
Greg Landrum
1044ba5326 update another PAINS 2015-08-03 14:50:14 +02:00
Greg Landrum
e1df480a71 SLN H-merge 2015-08-03 12:27:22 +02:00
Greg Landrum
6fc97f3416 SLN H-merge 2015-08-03 12:26:11 +02:00
Greg Landrum
fa65fb9ce1 replace recursive H queries with single atoms queries 
replace a couple examples were an H-atom query appears in an OR query
 2015-07-27 10:17:04 +02:00
Greg Landrum
0a9444feef added 2015-07-27 10:11:17 +02:00
Greg Landrum
548adfa058 initial add of the PAINS filters 2015-07-27 10:10:36 +02:00
Greg Landrum
66f801d581 simple first pass 2015-07-19 04:59:52 -04:00
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