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13 Commits

Author SHA1 Message Date
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
24f1737839 Remove a bunch of Python2-related warts (#2315) 
* remove all of the "from __future__" imports

* remove the first batch of rdkit.six imports/uses

* next step of rdkit.six removal

* removing xrange, range, and some maps

* next round of removals

* next round of cleanups

* fix inchi test

* last bits of "from rdkit.six" are gone

* and the last of the six stuff is gone

* strange importlib problem
 2019-03-06 20:43:49 -05:00
gedeck
e9af48ffd7 Issue1071/yapf (#1078) 
* Issue #1071: add yapf configuration file

* yapf formatting of Code directory

* yapf formatting of Contrib directory

* yapf formatting of Data directory

* yapf formatting of Docs directory

* yapf formatting of External directory

* yapf formatting of Projects directory

* yapf formatting of Regress directory

* yapf formatting of Scripts directory

* yapf formatting of Web directory

* yapf formatting of rdkit directory
 2016-09-23 04:58:46 +02:00
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
Riccardo Vianello
3358ec5925 initial set of changes introducing python3 support 2014-06-17 18:26:41 +02:00
Greg Landrum
1480eccb87 expose tanimoto similarity on SparseIntVects 2009-06-19 04:19:45 +00:00
Greg Landrum
423433a3e4 support Tversky similarity for SparseIntVects 2009-06-18 14:37:03 +00:00
Greg Landrum
8bf7a4c187 now all tests pass here as well 2009-02-03 05:26:10 +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
2fdfc3b9e4 - speed up Dice similarity between SparseIntVects (a lot) 
- add bulk Dice similarity for SIVs to wrapper
- speed up bulk Dice similarity for bit vects
- test a bit more
 2008-04-15 05:19:48 +00:00
Greg Landrum
67f7dab587 fix a problem with __len__ in python (can't do it if we return a Long); 
wrap GetLength() instead;
add getNonzeroElements()
 2007-09-28 03:45:03 +00:00
Greg Landrum
7726cb9d8a getting close to right here; still needs windows testing 2007-09-23 06:54:37 +00:00
Greg Landrum
1fa8cd321b add SparseIntVect in both c++ and Python 
This still needs windows testing.
 2007-09-22 18:49:37 +00:00