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e535e97d06f82d251f23f00a9bfb14f270f4e97d
Commit Graph

983 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
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
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
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
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
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
e29aa466db github-28: fix a doc wart 2013-05-09 14:45:12 +00:00
Greg Landrum
d768875648 add RWMol.clear() 2013-05-01 07:51:03 +00:00
Greg Landrum
2b91c62d23 githut 25 tests 2013-05-01 03:43:53 +00:00
Greg Landrum
73a6264ef7 fix for GitHub issue 25 2013-05-01 03:02:19 +00:00
Greg Landrum
126e75a8b3 comment out the new substruct atom-match caching code; it does not seem to actually make things faster 2013-04-27 03:04:12 +00:00
Greg Landrum
dd52d8234d fix github issue 23 and fix the setProp call that led to it in the first place 2013-04-25 04:02:49 +00:00
Greg Landrum
8462195001 fix and test GitHub issue 19 2013-04-21 05:22:57 +00:00
Greg Landrum
647f1657cc fix github-20 2013-04-20 05:59:18 +00:00
Greg Landrum
1bda01294c support getting atom contributions to hkAlpha; support chiral flags for torsions and atom pair fingerprints 2013-04-07 23:40:17 +00:00
Greg Landrum
159e36e5fd add support for including chirality in the AtomPairs and TopologicalTorsions descriptors 2013-04-07 23:39:30 +00:00
Greg Landrum
5904be011d update reaction stereochem handling (needs more work) 2013-04-06 06:39:22 +00:00
Greg Landrum
0080ac6f7a fix and test github issue 16 2013-04-03 03:13:42 +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