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
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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
Greg Landrum
72efd4a58b
support a somewhat more consistent API for size/value info across the data types;
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add DataStructs.ConvertToNumpyArray function;
2012-12-03 08:41:53 +00:00
Greg Landrum
204029ce08
add another specialization to make this faster
2012-09-21 05:33:51 +00:00
Greg Landrum
3a3b582d28
clean up + add support for D and T in molecular formula
2012-07-27 06:16:45 +00:00
Greg Landrum
c6de27e945
this passes all tests on big-endian debian systems.
...
note that in order to make it work, some lesser-used functionality (clustering and CMIM) had
to be disabled. This could be revisited in the future.
2012-07-27 04:22:04 +00:00
Greg Landrum
c064c170a9
another attempt at an endian fix
2012-05-28 14:53:23 +00:00
Greg Landrum
a4304f95ab
an attempt to resolve the problem with serialization and endian-ness
2012-05-21 04:18:51 +00:00
Greg Landrum
d2d51b4ea4
cleanup deserialization a bit
2012-05-21 03:10:42 +00:00
Greg Landrum
b07a457a6c
make tanimoto similarity calculations between explicit bit vects MUCH faster
2012-04-22 05:38:57 +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
2da097b95c
fix some edge cases with FPS text and binary text for fingerprints
2012-01-10 03:47:23 +00:00
Greg Landrum
b6300a86fe
support bit vects <-> byte strings
2012-01-08 06:12:47 +00:00
Greg Landrum
39e986b775
updates to docs and release notes
2012-01-07 06:53:11 +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
5f85129f22
initial support for clang
...
this is minor build-system variations and some code cleanup
the python wrapper still needs cleanup and
the sln stuff doesn't work at all under clang due to weirdness with boost::regex
2011-05-25 19:40:31 +00:00
Greg Landrum
651edcd751
fix and tests issue 3295215
2011-04-30 03:15:46 +00:00
Greg Landrum
d7fa651e94
again, be more explicit with types
2011-02-12 05:51:43 +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
cb6cdb99b3
merge in a set of changes from Riccardo V. to install .h files as well;
...
this needs more testing.
2010-09-04 14:07:22 +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
