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
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
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
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
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
Greg Landrum
72efd4a58b
support a somewhat more consistent API for size/value info across the data types;
...
add DataStructs.ConvertToNumpyArray function;
2012-12-03 08:41:53 +00:00
Greg Landrum
dc60eb0c47
add another test
2012-01-10 04:08:58 +00:00
Greg Landrum
0086f88100
additional consistency checking
2012-01-10 04:04:07 +00:00
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
05bc49c452
support initializing from FPS text as well as creating it; add some tests
2011-12-20 05:24:06 +00:00
Greg Landrum
a574c1f017
add support for generating FPS-style hex strings
2011-12-18 14:20:00 +00:00
Greg Landrum
cc45e65939
further clang cleanups
2011-05-27 03:29:56 +00:00
Greg Landrum
3b3d44db16
remove exe property from source files
2011-01-13 04:22:56 +00:00
Greg Landrum
b993f89afe
remove the bjam-based build system
2010-09-27 03:54:07 +00:00
Greg Landrum
f3fbef45c5
update copyright statements
2010-09-26 17:04:37 +00:00
Greg Landrum
052ec66542
cleanups:
...
remove x bit from headers and sources;
remove a couple empty files from Code/GraphMol
2010-09-08 04:25:57 +00:00
Greg Landrum
20096c76a9
refactoring of the BitVect interface to make capitalization consistent
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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
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
76297b0fff
builds and passes tests on linux
2009-09-28 11:02:18 +00:00
Greg Landrum
9cabf87374
remove vflib from Jamfiles
...
remove const specifiers from return values in DataStructs
add initial pass at query-query matching for Atoms and Bonds
fix and test for sf.net issu 2738320
add Mol.AddRecursiveQuery() method to Mol
2009-06-29 11:47:38 +00:00
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
f0b288cfed
big changes again (repeat the 979, 980 disaster on the correct branch)
2009-02-04 20:13:44 +00:00
Greg Landrum
8bf7a4c187
now all tests pass here as well
2009-02-03 05:26:10 +00:00
Greg Landrum
b50e69b171
bad argument removed
2009-01-05 05:02:21 +00:00
Greg Landrum
2580fbaaa2
this is probably a ways from done, but now at least we can run bjam under mingw without it immediately erroring out
2008-11-15 17:14:13 +00:00
Greg Landrum
299689095a
operator== and operator!= should be const; support unsigned SparseIntVects as well
2008-07-28 03:40:30 +00:00
Greg Landrum
ba8454586b
initial version of Tversky similarity (feature request 2015633) along with a bit of refactoring
...
http://sourceforge.net/tracker/index.php?func=detail&aid=2015633&group_id=160139&atid=814653
2008-07-11 11:13:03 +00:00
Greg Landrum
887cab543e
not done with this change yet, but need to change machines
2008-07-09 05:59:47 +00:00
Greg Landrum
79b8a77f93
get rid of those irritating POSIX_C_SOURCE warnings
2008-07-08 06:59:59 +00:00
Greg Landrum
a3e6cb057e
this is a mass of cleanup stuff; mostly line endings
2008-07-07 13:21:24 +00:00
Greg Landrum
ac5a7d72c7
these are no longer needed
2008-07-07 06:36:34 +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
a6c1a64d1a
remove some compiler warnings
...
rearrange the argument ordering for the Dice similarity stuff so
that it can be invoked the same as the other similarity metrics.
2008-04-24 19:03:34 +00:00
Greg Landrum
213c2323bd
add returnDistances support to the SparseIntVects too
2008-04-24 12:06:29 +00:00
Greg Landrum
10faff5964
add "distance" support; some code cleanup
2008-04-24 09:04:50 +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
