Greg Landrum
1cde397acb
merge commit
2015-10-30 02:58:46 +01:00
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
Paolo Tosco
4f7482139f
- fixed tests failing on Windows when retrieving sources through the
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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;
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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:
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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
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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
