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08ce5a287dbebf3d59e19d93bb1a7dfd5b9a2864
Commit Graph

139 Commits

Author SHA1 Message Date
Greg Landrum
08ce5a287d crude initial python wrapper 2016-01-12 12:09:54 +01:00
Greg Landrum
2e9063964e add getBytes(), test tanimoto 2016-01-12 12:09:53 +01:00
Greg Landrum
0015f853ac systematize use of popcnt 2016-01-12 12:09:53 +01:00
Greg Landrum
6bd2c20ac0 all tests pass 2016-01-12 12:09:53 +01:00
Greg Landrum
ca8ef113d4 parse popcounts and make them accessible 2016-01-12 12:09:53 +01:00
Greg Landrum
3813e9c802 we can now also read IDs 2016-01-12 12:09:53 +01:00
Greg Landrum
d17f4ca8f1 fingerprints are now properly read in 2016-01-12 12:09:53 +01:00
Greg Landrum
773f6b0432 backup 2016-01-12 12:09:53 +01:00
Greg Landrum
4cc2d46d49 initial commit, doesn't really do anything useful yet 2016-01-12 12:09:52 +01:00
Greg Landrum
79e1f8b1fa compiles without numpy warnings, all tests pass on ubuntu 15.04 with numpy 1.10 2015-11-28 06:49:34 +01:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Greg Landrum
80bb809b31 back out one of those changes 2015-11-14 14:13:36 +01:00
Greg Landrum
2a75463959 get rid of some more warnings 2015-11-14 09:21:05 +01:00
Greg Landrum
9b437d0099 switch off pragmas for gcc<4.2 2015-11-14 08:53:50 +01:00
Greg Landrum
e37296d7c7 post review 2015-11-14 08:08:14 +01:00
Greg Landrum
5618819c64 merge #641 2015-11-14 05:03:24 +01:00
Greg Landrum
1cde397acb merge commit 2015-10-30 02:58:46 +01:00
Brian Kelley
62e41756d4 Ignore type-limits for template class 2015-10-18 21:15:13 -04:00
Brian Kelley
54311dff9c Suppresses warnings in tests 2015-10-18 16:09:58 -04:00
Brian Kelley
23ef7fae3b Fixes meaningless const qualifier for int 2015-10-18 15:13:41 -04:00
Brian Kelley
0dcdc46a44 Fixes more unused parameters 2015-10-18 15:13:17 -04:00
Brian Kelley
403a3d6b7c Suppresses Boost warnings 2015-10-18 13:41:03 -04:00
Brian Kelley
a146c3826a Remove unused variables/functions and register keyword 2015-10-18 10:01:00 -04:00
Brian Kelley
12d562399a Merge branch 'master' into fix/const-string-ref 2015-10-13 07:08:00 -04:00
Brian Kelley
6ebbeb3bd3 Major conversion of std::string API to const std::string & 2015-09-25 15:15:59 -04:00
Greg Landrum
a743cff4d7 Fixes #573 2015-09-20 04:44:39 +02:00
Andrew Dalke
6d66534743 removed bare except statements 2015-09-07 13:27:14 +02:00
Riccardo Vianello
7c346d7c2e Code/RDBoost/Exceptions.h moved to Code/RDGeneral 2015-03-16 22:31:48 +01:00
Riccardo Vianello
e6a1327822 Code/RDBoost/Exceptions.h moved to Code/RDGeneral 2015-03-16 21:40:40 +01:00
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
Schneider
3af5ba223c ExplicitBitVect: Add +operator to concatenate two ExplicitBitVects 2014-08-19 12:59:50 +02:00
Greg Landrum
d16438e009 Merge remote-tracking branch 'origin/master' into python3-support 2014-07-13 05:38:52 +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
b9e129dd2f fix a memory leak with operator= for ExplicitBitVect 
thanks to Alex S for pointing it out
 2014-07-01 06:38:57 +02:00
Greg Landrum
47931754da fix DbCLI tests; includes fixing the pickling of SparseIntVects 2014-06-24 07:17:12 +02:00
Greg Landrum
408b178b91 undo a couple un-necessary changes and, hopefully, get this working with python2 again 2014-06-21 04:48:48 +02:00
Greg Landrum
077eec1be1 more pickle cleanups 2014-06-20 06:59:11 +02:00
Greg Landrum
50332b599e get some of the pickle problems resolved; this probably only works with python3 and is not yet 100% functional 2014-06-19 06:05:42 +02:00
Riccardo Vianello
3358ec5925 initial set of changes introducing python3 support 2014-06-17 18:26:41 +02:00
Greg Landrum
8d651453b8 Fixes #281 2014-06-17 15:38:56 +02:00
Sereina Riniker
7cf9b1418c explicit bitvect with all ones updated 2014-04-09 07:37:08 +02:00
Sereina Riniker
e927eb2111 explicit bitvect with all ones updated 2014-04-09 07:35:41 +02:00
Sereina Riniker
0f31941e2e explicit bitvect with all ones updated 2014-04-08 13:20:47 +02:00
Sereina Riniker
3ea1ad93e6 explicit bitvect with all ones updated 2014-04-08 11:11:35 +02:00
Sereina Riniker
52069683b9 function UnSetBitsFromList added 2014-04-08 10:38:52 +02:00
Sereina Riniker
52ce73219e explicit bitvect with all ones added 2014-04-07 12:54:20 +02:00
Greg Landrum
9f4471f872 more on #204 
A few other cleanups
 2014-02-06 06:43:28 +01:00
Greg Landrum
caae56b087 Changes to the various bulk similarity functions for #119; not closing yet since there may still be other places that need to be updated 2013-10-05 08:02:04 +02:00
Greg Landrum
879efa3be3 add support for integer arithmatic ops on SparseIntVects. operator+ et al. do not yet work from python 2013-08-26 06:51:13 +02:00
Greg Landrum
05840816cd Add Rogot Goldberg and AllBit similarity to C++ and the python wrapper. 
(contribution from Sereina Riniker)
 2013-01-08 15:10:51 +00:00