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67 Commits

Author SHA1 Message Date
Paolo Tosco
4f7482139f - fixed tests failing on Windows when retrieving sources through the 
Windows git client, which converts line terminators to CR+LF
- added a conditional compilation clause to Code/RDBoost/import_array.h
  to avoid a compilation error on Windows with Python3
 2015-02-22 21:49:40 +00:00
Greg Landrum
d8bd7c5b5f Remove deprecations planned for this release 2015-02-08 07:15:53 +01:00
Riccardo Vianello
95f60d21bc python3 portability fixes for pandas and the ipython notebook 2014-09-11 23:49:45 +02:00
Greg Landrum
5710e90943 really fix the python2 problems this time? 2014-06-25 05:04:30 +02:00
Greg Landrum
32991b6608 should fix python2 compatibility problem 2014-06-25 04:34:19 +02:00
Greg Landrum
91f3076f3a clean up another batch of missed ResourceWarnings 2014-06-25 04:33:52 +02:00
Greg Landrum
47931754da fix DbCLI tests; includes fixing the pickling of SparseIntVects 2014-06-24 07:17:12 +02:00
Riccardo Vianello
3358ec5925 initial set of changes introducing python3 support 2014-06-17 18:26:41 +02:00
Greg Landrum
2659c929b5 Fixes #197 2014-01-16 07:36:24 -05:00
Greg Landrum
158c9b9e45 Fixes #136 2013-10-21 05:55:42 +02:00
Greg Landrum
80f1454bd7 Fixes #134 2013-10-21 05:44:50 +02:00
Greg Landrum
a41a5dfcd0 Fixes #130 2013-10-13 07:49:44 +02:00
Greg Landrum
59bbc60378 fix a bug with negation of the queries 2010-11-16 05:26:27 +00:00
Greg Landrum
1acc3cc80a remove deprecated modules 2010-07-17 14:52:31 +00:00
Greg Landrum
19a84f4f17 cleanups and start some deprecations 2010-05-30 10:37:11 +00:00
Greg Landrum
9727cffa61 make python wrappers and tests optional 2010-01-22 11:22:58 +00:00
Greg Landrum
c346a41951 get the tests working on windows. 2010-01-19 06:34:58 +00:00
Greg Landrum
4cf11511a3 rename pure-python tests so that they can be more easily included/excluded 2010-01-15 06:36:50 +00:00
Greg Landrum
8d53ccc249 add tests of python code to the ctest harness 2010-01-14 16:10:09 +00:00
Greg Landrum
7819cf84cb robustify 2009-07-29 06:25:00 +00:00
Greg Landrum
a67853445d switch to using integer primary keys in the db 2009-07-29 05:08:23 +00:00
Greg Landrum
bb4a49fa3a moving closer and closer to having this useful in other scripts 2009-07-28 19:07:52 +00:00
Greg Landrum
64b7dea99f put the smiles extraction back in CreateDb.py just in case it is needed later 
otherwise minor cleanups
 2009-07-24 10:16:45 +00:00
Greg Landrum
23b6665f09 refactoring and cleanup 2009-07-24 06:00:11 +00:00
Greg Landrum
d648ffba08 rearrange fingerprint generation 2009-07-13 11:50:48 +00:00
Greg Landrum
0c745b2b60 try to be smarter about arguments 2009-07-13 10:18:10 +00:00
Greg Landrum
40e6d352dc ongoing improvements 2009-07-13 08:55:01 +00:00
Greg Landrum
4323696481 cleaning up the DbCLI code 2009-07-09 04:29:12 +00:00
Greg Landrum
f977cbb9e3 redundant, so it was removed 2009-07-09 04:20:10 +00:00
Greg Landrum
f9c716684b robustify w.r.t. sqlalchemy 2009-06-27 15:40:10 +00:00
Greg Landrum
c1bc75dcfb lots of updates 2009-06-19 05:39:41 +00:00
Greg Landrum
eb20435924 robustify when no error file is being used 2009-05-07 08:51:55 +00:00
Greg Landrum
420546dc15 get a bit better 2009-04-09 03:32:03 +00:00
Greg Landrum
6efe73dd3a another set of useful additions 2009-04-07 05:09:20 +00:00
Greg Landrum
8bdf357e55 make the len() operation of SDMolSuppliers faster; start thinking about making SDView4 useable 2009-04-05 18:45:57 +00:00
Greg Landrum
ab7b1cb34a some more missed updates 2009-03-24 09:03:59 +00:00
Greg Landrum
b2cd20fa2c some more residual cleanups 2009-03-23 17:00:45 +00:00
Greg Landrum
cd49b56936 merge revs 958:973 from trunk 2009-02-04 04:46:42 +00:00
Greg Landrum
515b0db273 quasi-works 2009-02-04 04:34:05 +00:00
Greg Landrum
33e7be513d we're going to call the package rdkit, not pyRDKit 2009-01-26 20:08:53 +00:00
Greg Landrum
d7e924456e update 2009-01-25 12:32:16 +00:00
Greg Landrum
bb6125af9a initial commit 2009-01-25 10:33:17 +00:00
Greg Landrum
e83ef54569 open-source contrib from NVS 2008-09-03 13:35:47 +00:00
Greg Landrum
494e98d009 make tests easier to run 2008-07-18 04:54:58 +00:00
Greg Landrum
93414b25ca update test 2008-06-11 09:09:51 +00:00
Greg Landrum
d0f518ec56 make the old fingerprints optional (and better supported) in the DbCLI stuff 
continuing update of documentation
 2008-05-15 04:33:40 +00:00
Greg Landrum
3383664c45 add the new RDK topological fps as well 2008-05-15 03:41:39 +00:00
Greg Landrum
0112549e51 robustify the handling of torsions and atom pairs pickles 2008-05-15 03:40:19 +00:00
Greg Landrum
ee66221de4 DbCLI updates: 
1) make the fingerprint search stuff, at least with atom pairs, use the bulk similarity function
 2) fix some problems in the loader
 2008-04-18 16:36:12 +00:00
Greg Landrum
6e7b01a133 grab smiles from db when it is there 2008-02-19 07:44:02 +00:00