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23 Commits

Author SHA1 Message Date
Greg Landrum
79e8295586 Support Python 3.11 (#5994) 
* remove some more deprecated numpy stuff

* workaround for changes to random.shuffle in python 3.11

* fix pickling of rdkit mols in python 3.11

* add py311 build to CI

* update py311 CI

* remove qt for py311 for the moment

* only use the new code with pyversion >=3.11

* use the new logic for all pickle_suites

* need to work with older py too
 2023-01-24 18:16:26 +01:00
Brian Kelley
da55ed2943 Fixes #5677 (#5714) 
* Fixes #5677

* Response to review

* Fix bad push

Co-authored-by: Brian Kelley <bkelley@relaytx.com>
 2022-11-04 06:19:08 +01:00
Greg Landrum
1f4584b2ca run clang_format (#5676) 2022-11-01 04:14:26 +01:00
Greg Landrum
bca3e747f2 Improvements to some constructors in python wrappers (#4581) 
* documentation typos

* better handling of overloaded constructors in python wrappers
 2021-10-06 04:17:53 +02:00
Brian Kelley
549f318f29 Add ToList method to Sparse/ExplicitBitVector (#4467) 
* Add ToList method to Sparse/ExplicitBitVector

* Pushed a change to an older version of the file, reverting

* Fix function name

* Merge with the change that actually compiles

* Add SparseIntVect ToList, Update tests

* Fix test

* Update Code/DataStructs/Wrap/SparseIntVect.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/DataStructs/Wrap/wrap_SparseBV.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
 2021-09-09 06:26:15 +02:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Brian Kelley
23ef7fae3b Fixes meaningless const qualifier for int 2015-10-18 15:13:41 -04:00
Schneider
3af5ba223c ExplicitBitVect: Add +operator to concatenate two ExplicitBitVects 2014-08-19 12:59:50 +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
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
Greg Landrum
b6300a86fe support bit vects <-> byte strings 2012-01-08 06:12:47 +00:00
Greg Landrum
29312e73e1 minor updates 2012-01-03 07:50:53 +00:00
Greg Landrum
3b3d44db16 remove exe property from source files 2011-01-13 04:22:56 +00:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
20096c76a9 refactoring of the BitVect interface to make capitalization consistent 
w/ the rest of the RDKit. i.e.: SetNumBits -> setNumBits
 2010-05-30 15:15:46 +00:00
Greg Landrum
f49a9dbe66 documentation update 2010-01-25 07:00:16 +00:00
Greg Landrum
79b8a77f93 get rid of those irritating POSIX_C_SOURCE warnings 2008-07-08 06:59:59 +00:00
Greg Landrum
940a9733b9 add operator== and operator!= to BitVects 2008-06-16 07:09:13 +00:00
Greg Landrum
029e08d6b4 merge in the changes from the 64 bit port branch r703:717 2008-06-11 05:01:17 +00:00
Greg Landrum
a73711e854 batch dos2unix conversion; untabify 2007-03-14 04:46:26 +00:00
Greg Landrum
5d03333c22 setup svn keywords (should have done this before import... grn) 2006-05-06 22:54:39 +00:00
Greg Landrum
75a79b6327 initial import 2006-05-06 22:20:08 +00:00