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e535e97d06f82d251f23f00a9bfb14f270f4e97d
Commit Graph

1440 Commits

Author SHA1 Message Date
Sereina Riniker
e535e97d06 c++ implementation of USR descriptor added 2013-08-20 17:33:28 +02:00
Greg Landrum
b1d3f0580f Merge pull request #74 from rdkit/DictImprovements_15July2013 
Dict improvements 15 july2013
 2013-07-29 20:53:23 -07:00
Greg Landrum
52d3fac4a4 Merge branch 'SodiumRadical_15July2103' of github.com:rdkit/rdkit 2013-07-28 17:16:55 +02:00
Greg Landrum
a4734bbd43 start using the alternate getProp form 2013-07-20 07:26:06 -04:00
Greg Landrum
b5fe1f3f8c add return vals for getProps on ROMol, Atom, and Bond; 
use a variable to store computed prop names
 2013-07-20 06:07:19 -04:00
Greg Landrum
e196794970 go back to using strings in the dictionary to avoid the memory leaks 2013-07-17 12:58:57 -04:00
Greg Landrum
bfccbf1454 passes all tests 2013-07-16 06:07:39 -04:00
Greg Landrum
a79623737e initial attempt at switching to a const char * dict 2013-07-16 03:01:13 -04:00
Greg Landrum
5542938c03 backup 2013-07-16 02:28:38 -04:00
Greg Landrum
632241886e Dict tests now pass 2013-07-15 18:05:25 +02:00
Greg Landrum
5ce10116c5 fix an ugly bit in RWMol::removeAtom 2013-07-15 17:14:37 +02:00
Greg Landrum
d80ab78f70 initial pass at this 2013-07-15 17:04:15 +02:00
Greg Landrum
f592d40997 apply Roger's patch 2013-07-15 16:03:10 +02:00
Greg Landrum
fb1938729d update doxygen files and add new logo without text 
Fix #66
 2013-07-11 07:19:33 +02:00
Greg Landrum
e27b435152 update for doxygen 1.7.6 2013-07-11 07:00:36 +02:00
Greg Landrum
2c3c974594 docstring fix 2013-07-10 08:14:03 +02:00
Greg Landrum
0091417965 Fix #65 2013-07-09 14:54:32 +02:00
Greg Landrum
9f379da9d2 update flex output 2013-07-09 12:32:54 +02:00
Greg Landrum
2cde2aae9f remove premature commit 2013-07-09 07:23:25 +02:00
Greg Landrum
6157ec6547 Fix #64 2013-07-09 07:19:24 +02:00
Greg Landrum
c36547010a Fix #64 2013-07-09 05:40:55 +02:00
Greg Landrum
825b684571 Fix #63 
at least I hope so
 2013-07-05 05:20:15 +02:00
Greg Landrum
b4f2ec374e Fixes: #61 2013-07-04 18:00:09 +02:00
Greg Landrum
61f333db07 a couple copyright cleanups 2013-07-04 09:21:03 +02:00
Greg Landrum
9a0425b4ee remove some compiler warnings 2013-07-04 09:16:18 +02:00
Greg Landrum
581695da0f support R values greater than 9 in ctabs 2013-07-04 08:21:13 +02:00
Greg Landrum
3198c9baa1 cleanup 2013-07-04 08:20:50 +02:00
Greg Landrum
6bc9a88b8b this was broken by the fix for #42 2013-07-04 08:19:57 +02:00
Greg Landrum
326007754b this was broken by the fix for #42 2013-07-04 08:19:51 +02:00
Greg Landrum
8eec67d20c Merge branch 'master' of github.com:rdkit/rdkit 2013-07-04 06:47:21 +02:00
Greg Landrum
97dd2d1f44 Fixes #60 2013-07-04 06:47:03 +02:00
Greg Landrum
586e91ba96 Fixes #59 2013-07-04 05:53:16 +02:00
Greg Landrum
4adb4d9889 Fixes #55 2013-07-02 05:23:56 +02:00
Greg Landrum
6c71f9e25f Fixes #56 2013-06-22 06:01:55 -04:00
Greg Landrum
8adebd6321 Fixes #52 2013-06-19 05:48:30 -04:00
Greg Landrum
55c048629a cleanup includes 2013-06-14 07:02:09 +02:00
Greg Landrum
2a27cfc367 Merge branch 'master' of https://github.com/rdkit/rdkit 2013-06-12 05:52:06 +02:00
Greg Landrum
b805eaae80 Fixes #50 2013-06-12 05:51:32 +02:00
Greg Landrum
d839172af8 Fixes #48 2013-06-10 05:54:07 +02:00
Riccardo Vianello
e5158b33b4 use ADD_FLEX_BISON_DEPENDENCY only when both bison and flex are available. 2013-06-08 19:41:41 +02:00
Riccardo Vianello
56a4e8698e Merge branch 'master' into issue33 2013-06-08 16:17:39 +02:00
Greg Landrum
dccf20b8c7 Fixes #45 2013-06-08 06:01:54 +02:00
Riccardo Vianello
c1209efbd6 Merge branch 'master' into issue33 2013-06-07 01:11:21 +02:00
Riccardo Vianello
05359d9bcb distribute the bison/flex output as configure files (fixes issue #33) 2013-06-07 01:04:47 +02:00
Greg Landrum
8537ef5dd4 Merge branch 'master' of github.com:rdkit/rdkit 2013-06-05 05:45:43 +02:00
Greg Landrum
c53196e068 Fixes #42 2013-06-05 05:44:03 +02:00
Greg Landrum
32d2fc0494 Fixes #43 2013-06-03 21:04:49 +02:00
Greg Landrum
b550169ace Fixes: #41 2013-06-02 11:42:37 +02:00
Greg Landrum
6a6205cf9e Fixes #39 2013-06-02 06:18:43 +02:00
Greg Landrum
5369d1ffc9 fix builds of SWIG wrappers 2013-06-01 18:09:47 +02:00