Greg Landrum
e08e0d16d8
first pass, using google style
2015-11-14 14:58:11 +01:00
Greg Landrum
80bb809b31
back out one of those changes
2015-11-14 14:13:36 +01:00
Greg Landrum
2a75463959
get rid of some more warnings
2015-11-14 09:21:05 +01:00
Greg Landrum
9b437d0099
switch off pragmas for gcc<4.2
2015-11-14 08:53:50 +01:00
Greg Landrum
e37296d7c7
post review
2015-11-14 08:08:14 +01:00
Greg Landrum
5618819c64
merge #641
2015-11-14 05:03:24 +01:00
Greg Landrum
1cde397acb
merge commit
2015-10-30 02:58:46 +01:00
Brian Kelley
62e41756d4
Ignore type-limits for template class
2015-10-18 21:15:13 -04:00
Brian Kelley
54311dff9c
Suppresses warnings in tests
2015-10-18 16:09:58 -04:00
Brian Kelley
23ef7fae3b
Fixes meaningless const qualifier for int
2015-10-18 15:13:41 -04:00
Brian Kelley
0dcdc46a44
Fixes more unused parameters
2015-10-18 15:13:17 -04:00
Brian Kelley
403a3d6b7c
Suppresses Boost warnings
2015-10-18 13:41:03 -04:00
Brian Kelley
a146c3826a
Remove unused variables/functions and register keyword
2015-10-18 10:01:00 -04:00
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
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
...
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;
...
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
